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

C26H29FO3 — CID 58079321

IUPAC2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1cc(-c2ccc(C)c(C3=C(O)CC(CC4CCOCC4)CC3=O)c2)ccc1F
InChIInChI=1S/C26H29FO3/c1-16-3-4-21(20-5-6-23(27)17(2)11-20)15-22(16)26-24(28)13-19(14-25(26)29)12-18-7-9-30-10-8-18/h3-6,11,15,18-19,28H,7-10,12-14H2,1-2H3
InChIKeyOZBVNAPZGKJLCU-UHFFFAOYSA-N
MW408.51 g/mol
LogP6.17
Rot. Bonds4

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

2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079321) has the molecular formula C26H29FO3 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079321
Molecular FormulaC26H29FO3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCc1cc(-c2ccc(C)c(C3=C(O)CC(CC4CCOCC4)CC3=O)c2)ccc1F
InChIInChI=1S/C26H29FO3/c1-16-3-4-21(20-5-6-23(27)17(2)11-20)15-22(16)26-24(28)13-19(14-25(26)29)12-18-7-9-30-10-8-18/h3-6,11,15,18-19,28H,7-10,12-14H2,1-2H3
InChIKeyOZBVNAPZGKJLCU-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 58079321) is 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is Cc1cc(-c2ccc(C)c(C3=C(O)CC(CC4CCOCC4)CC3=O)c2)ccc1F.
What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is OZBVNAPZGKJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO3/c1-16-3-4-21(20-5-6-23(27)17(2)11-20)15-22(16)26-24(28)13-19(14-25(26)29)12-18-7-9-30-10-8-18/h3-6,11,15,18-19,28H,7-10,12-14H2,1-2H3.
What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 408.51 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-methylphenyl)-2-methylphenyl]-3-hydroxy-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).