2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one

C23H28O2 — CID 5221400

IUPAC2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(C)C(C(O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3
InChIKeyJLBHTGXFDNZNJL-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.27
Rot. Bonds4

About 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one

2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 5221400) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID5221400
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(C)C(C(O)c2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3
InChIKeyJLBHTGXFDNZNJL-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CID 45117195
Mls002638215
CID 223673
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
Nfat-133
CID 11778214
2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid
CID 11817710
Lithium 4-hydroxy-4-(4-phenylphenyl)butanoate
CID 25178170
Lithium 4-hydroxy-4-[4-(2-phenylethyl)phenyl]butanoate
CID 25178171
lithium 4-hydroxy-4-[4-[(E)-2-phenylethenyl]phenyl]butanoate
CID 25178370
Lithium 4-(4-benzylphenyl)-4-hydroxybutanoate
CID 25180687
(5R)-5-(4-fluorophenyl)-3-[4-(hydroxymethyl)phenyl]cyclohex-2-en-1-one
CID 46904778
3-[Hydroxy(naphthalen-2-yl)methyl]but-3-en-2-one
CID 12187619
5-Hydroxy-1,5-diphenyl-1-penten-3-one
CID 11736860

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 5221400) is 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(C)C(C(O)c2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is JLBHTGXFDNZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3.
What are the key properties of 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one?
2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 336.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 5221400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).