2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one

C38H40O4 — CID 141288248

IUPAC2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one
SMILESCC(O)(CC1CCC(CC(C)(O)C(=O)c2ccccc2-c2ccccc2)CC1)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C38H40O4/c1-37(41,35(39)33-19-11-9-17-31(33)29-13-5-3-6-14-29)25-27-21-23-28(24-22-27)26-38(2,42)36(40)34-20-12-10-18-32(34)30-15-7-4-8-16-30/h3-20,27-28,41-42H,21-26H2,1-2H3
InChIKeySVUZDTJXNNREAW-UHFFFAOYSA-N
MW560.73 g/mol
LogP8.17
Rot. Bonds10

About 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one

2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one (PubChem CID 141288248) has the molecular formula C38H40O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one
PubChem CID141288248
Molecular FormulaC38H40O4
Molecular Weight560.73 g/mol
Exact Mass560.29
IUPAC Name2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one
SMILESCC(O)(CC1CCC(CC(C)(O)C(=O)c2ccccc2-c2ccccc2)CC1)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C38H40O4/c1-37(41,35(39)33-19-11-9-17-31(33)29-13-5-3-6-14-29)25-27-21-23-28(24-22-27)26-38(2,42)36(40)34-20-12-10-18-32(34)30-15-7-4-8-16-30/h3-20,27-28,41-42H,21-26H2,1-2H3
InChIKeySVUZDTJXNNREAW-UHFFFAOYSA-N
XLogP8.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
2,2-dimethyl-1-(8-phenylnaphthalen-1-yl)propan-1-one
CID 10755808
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
2,2-dimethyl-1-(2-methyl-3-phenylphenyl)butan-1-one
CID 146007407
acetylene;2-phenylbenzoic acid
CID 67726329
methyl 3-(2-phenylphenyl)but-3-enoate
CID 162401170
5,5-dimethyl-4-(2-phenylphenyl)hexa-2,3-dienoic acid
CID 88812490
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
(2-phenylphenyl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 70788820
(2-cyclohexyloxy-2-oxoethyl) 2-phenylbenzoate
CID 174942963
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-phenylphenyl)methanone
CID 171943246

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one?
The IUPAC name of 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one (CID 141288248) is 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one.
What is the SMILES notation for 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one?
The canonical SMILES for 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one is CC(O)(CC1CCC(CC(C)(O)C(=O)c2ccccc2-c2ccccc2)CC1)C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one?
The InChIKey is SVUZDTJXNNREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O4/c1-37(41,35(39)33-19-11-9-17-31(33)29-13-5-3-6-14-29)25-27-21-23-28(24-22-27)26-38(2,42)36(40)34-20-12-10-18-32(34)30-15-7-4-8-16-30/h3-20,27-28,41-42H,21-26H2,1-2H3.
What are the key properties of 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one?
2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one has a molecular weight of 560.73 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-[2-hydroxy-2-methyl-3-oxo-3-(2-phenylphenyl)propyl]cyclohexyl]-2-methyl-1-(2-phenylphenyl)propan-1-one is sourced from PubChem (CID 141288248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).