2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

C25H27ClO3 — CID 58079298

IUPAC2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H27ClO3/c1-16-2-3-20(19-4-6-21(26)7-5-19)15-22(16)25-23(27)13-18(14-24(25)28)12-17-8-10-29-11-9-17/h2-7,15,17-18,27H,8-14H2,1H3
InChIKeyCYNXBQPVHINPRS-UHFFFAOYSA-N
MW410.94 g/mol
LogP6.38
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079298) has the molecular formula C25H27ClO3 and a molecular weight of 410.94 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079298
Molecular FormulaC25H27ClO3
Molecular Weight410.94 g/mol
Exact Mass410.16
IUPAC Name2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H27ClO3/c1-16-2-3-20(19-4-6-21(26)7-5-19)15-22(16)25-23(27)13-18(14-24(25)28)12-17-8-10-29-11-9-17/h2-7,15,17-18,27H,8-14H2,1H3
InChIKeyCYNXBQPVHINPRS-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.94
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079298) is 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is CYNXBQPVHINPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO3/c1-16-2-3-20(19-4-6-21(26)7-5-19)15-22(16)25-23(27)13-18(14-24(25)28)12-17-8-10-29-11-9-17/h2-7,15,17-18,27H,8-14H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 410.94 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).