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CMP8

CAT: 0127-BUP08571-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08571-01Size:5 mg
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CAS Number
851107-28-3
Purity
=98%
Smiles
C(C12C(C=3C(C1)=CC(O)=CC3)=C(C(=O)CC2)C4=CC=C(OCCN5CCCCC5)C=C4)C6=CC=C(Cl)C=C6

Chemical Information

9a-(4-Chlorobenzyl)-7-hydroxy-4-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-9,9a-dihydro-1H-fluoren-3(2H)-one
CAS Number851107-28-3
PubChem CID16082575
IUPAC Name9a-[(4-chlorophenyl)methyl]-7-hydroxy-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,9-dihydro-1H-fluoren-3-one
Molecular FormulaC33H34ClNO3
Molecular Weight528.1
XLogP6.6
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity852
SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C4C5=C(CC4(CCC3=O)CC6=CC=C(C=C6)Cl)C=C(C=C5)O
InChI
InChI=1S/C33H34ClNO3/c34-26-8-4-23(5-9-26)21-33-15-14-30(37)31(32(33)29-13-10-27(36)20-25(29)22-33)24-6-11-28(12-7-24)38-19-18-35-16-2-1-3-17-35/h4-13,20,36H,1-3,14-19,21-22H2
InChIKey
YHOXIEXEPIIKMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9a-(4-Chlorobenzyl)-7-hydroxy-4-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-9,9a-dihydro-1H-fluoren-3(2H)-one
CAS: 851107-28-3
CID: 16082575
Formula: C33H34ClNO3
MW: 528.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.1
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass527.2227216
Monoisotopic Mass527.2227216
Topological Polar Surface Area49.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity852
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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