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

C25H26F2O3 — CID 58079333

IUPAC2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H26F2O3/c1-15-2-3-18(19-4-5-21(26)22(27)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,28H,6-12H2,1H3
InChIKeyCTIXNIACESTYDO-UHFFFAOYSA-N
MW412.48 g/mol
LogP6.01
Rot. Bonds4

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

2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079333) has the molecular formula C25H26F2O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079333
Molecular FormulaC25H26F2O3
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O
InChIInChI=1S/C25H26F2O3/c1-15-2-3-18(19-4-5-21(26)22(27)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,28H,6-12H2,1H3
InChIKeyCTIXNIACESTYDO-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079333) is 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1ccc(-c2ccc(F)c(F)c2)cc1C1=C(O)CC(CC2CCOCC2)CC1=O.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is CTIXNIACESTYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O3/c1-15-2-3-18(19-4-5-21(26)22(27)14-19)13-20(15)25-23(28)11-17(12-24(25)29)10-16-6-8-30-9-7-16/h2-5,13-14,16-17,28H,6-12H2,1H3.
What are the key properties of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 412.48 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).