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Roflumilast Dimer

CAT: 1596-AR-R01918-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01918-02Size:25 Units
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CAS Number
1352122-37-2
Synonyms
3- (cyclopropylmethoxy) -N- (3- (cyclopropylmethoxy) -4- (difluoromethoxy) benzoyl) -N- (3,5-dichloropyridin-4-yl) -4- (difluoromethoxy) benzamide
Molecular Formula
C29H24Cl2F4N2O6
Molecular Weight
643.42
API Name
Roflumilast

Chemical Information

Roflumilast Dimer
CAS Number1352122-37-2
PubChem CID76851165
IUPAC Name3-(cyclopropylmethoxy)-N-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
Molecular FormulaC29H24Cl2F4N2O6
Molecular Weight643.4
XLogP7.8
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity879
SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)N(C3=C(C=NC=C3Cl)Cl)C(=O)C4=CC(=C(C=C4)OC(F)F)OCC5CC5)OC(F)F
InChI
InChI=1S/C29H24Cl2F4N2O6/c30-19-11-36-12-20(31)25(19)37(26(38)17-5-7-21(42-28(32)33)23(9-17)40-13-15-1-2-15)27(39)18-6-8-22(43-29(34)35)24(10-18)41-14-16-3-4-16/h5-12,15-16,28-29H,1-4,13-14H2
InChIKey
HCMYUDXXVUQYHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Roflumilast Dimer
CAS: 1352122-37-2
CID: 76851165
Formula: C29H24Cl2F4N2O6
MW: 643.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.4
XLogP37.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass642.0947545
Monoisotopic Mass642.0947545
Topological Polar Surface Area87.2 Ų
Heavy Atom Count43
Formal Charge0
Complexity879
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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