[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone

C40H31FO5 — CID 129419567

IUPAC[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)C[C@](O)(c2ccccc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C40H31FO5/c41-31-23-21-29(22-24-31)37(43)33-32(36(42)26-13-5-1-6-14-26)25-40(46,30-19-11-4-12-20-30)35(39(45)28-17-9-3-10-18-28)34(33)38(44)27-15-7-2-8-16-27/h1-24,32-35,46H,25H2/t32-,33+,34-,35+,40+/m1/s1
InChIKeyRQBNAKHINGIZDP-MYKXGQLFSA-N
MW610.68 g/mol
LogP7.41
Rot. Bonds9

About [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone

[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone (PubChem CID 129419567) has the molecular formula C40H31FO5 and a molecular weight of 610.68 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone
PubChem CID129419567
Molecular FormulaC40H31FO5
Molecular Weight610.68 g/mol
Exact Mass610.22
IUPAC Name[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)C[C@](O)(c2ccccc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C40H31FO5/c41-31-23-21-29(22-24-31)37(43)33-32(36(42)26-13-5-1-6-14-26)25-40(46,30-19-11-4-12-20-30)35(39(45)28-17-9-3-10-18-28)34(33)38(44)27-15-7-2-8-16-27/h1-24,32-35,46H,25H2/t32-,33+,34-,35+,40+/m1/s1
InChIKeyRQBNAKHINGIZDP-MYKXGQLFSA-N
XLogP7.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone with MolForge

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Related Compounds

(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
CID 95167400
(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
CID 139086712
(4-fluorophenyl)-[(2R,3S)-3-methyl-3-phenyloxiran-2-yl]methanone
CID 135068718
[(1S,2R,4S,5R)-4,5-bis(4-chlorophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 11827032
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
[(2S,4R,5R)-2-benzoyl-5-(4-fluorobenzoyl)-1,3-dioxolan-4-yl]-phenylmethanone
CID 25112566
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(4-fluorophenyl)-phenylmethanone
CID 161464622
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804
adamantane;(4-fluorophenyl)-phenylmethanone
CID 174728613

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone?
The IUPAC name of [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone (CID 129419567) is [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone?
The canonical SMILES for [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)C[C@](O)(c2ccccc2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone?
The InChIKey is RQBNAKHINGIZDP-MYKXGQLFSA-N. The full InChI is InChI=1S/C40H31FO5/c41-31-23-21-29(22-24-31)37(43)33-32(36(42)26-13-5-1-6-14-26)25-40(46,30-19-11-4-12-20-30)35(39(45)28-17-9-3-10-18-28)34(33)38(44)27-15-7-2-8-16-27/h1-24,32-35,46H,25H2/t32-,33+,34-,35+,40+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone?
[(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone has a molecular weight of 610.68 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-3,4-dibenzoyl-2-(4-fluorobenzoyl)-5-hydroxy-5-phenylcyclohexyl]-phenylmethanone is sourced from PubChem (CID 129419567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).