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TK05 50mg

CAT: 0628-A18770-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A18770-50Size:50 mg
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CAS Number
1245734-61-5

Chemical Information

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CAS Number1245734-61-5
PubChem CID53385780
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
Molecular FormulaC31H25ClN2O5
Molecular Weight541.0
XLogP6.4
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity865
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)C(=O)C3=NC=C(C=C3)N(CC4CC4)C5=CC=C(C=C5)Cl)C(=O)O
InChI
InChI=1S/C31H25ClN2O5/c1-39-25-12-4-20(5-13-25)29(35)26-14-6-21(16-27(26)31(37)38)30(36)28-15-11-24(17-33-28)34(18-19-2-3-19)23-9-7-22(32)8-10-23/h4-17,19H,2-3,18H2,1H3,(H,37,38)
InChIKey
GRDDFJXOEAJYCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CAS: 1245734-61-5
CID: 53385780
Formula: C31H25ClN2O5
MW: 541.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.0
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass540.1451996
Monoisotopic Mass540.1451996
Topological Polar Surface Area96.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity865
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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