2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one

C30H43FO4 — CID 66691680

IUPAC2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)CCC1=C(O)C(CCC(C)C)(CCC(C)C)C(=O)C(C(=O)CCc2ccc(F)cc2)=C1O
InChIInChI=1S/C30H43FO4/c1-19(2)7-13-24-27(33)26(25(32)14-10-22-8-11-23(31)12-9-22)29(35)30(28(24)34,17-15-20(3)4)18-16-21(5)6/h8-9,11-12,19-21,33-34H,7,10,13-18H2,1-6H3
InChIKeyDHAYDKCDWYMVOY-UHFFFAOYSA-N
MW486.67 g/mol
LogP7.83
Rot. Bonds13

About 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one

2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one (PubChem CID 66691680) has the molecular formula C30H43FO4 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one
PubChem CID66691680
Molecular FormulaC30H43FO4
Molecular Weight486.67 g/mol
Exact Mass486.31
IUPAC Name2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)CCC1=C(O)C(CCC(C)C)(CCC(C)C)C(=O)C(C(=O)CCc2ccc(F)cc2)=C1O
InChIInChI=1S/C30H43FO4/c1-19(2)7-13-24-27(33)26(25(32)14-10-22-8-11-23(31)12-9-22)29(35)30(28(24)34,17-15-20(3)4)18-16-21(5)6/h8-9,11-12,19-21,33-34H,7,10,13-18H2,1-6H3
InChIKeyDHAYDKCDWYMVOY-UHFFFAOYSA-N
XLogP7.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one (CID 66691680) is 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one is CC(C)CCC1=C(O)C(CCC(C)C)(CCC(C)C)C(=O)C(C(=O)CCc2ccc(F)cc2)=C1O.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one?
The InChIKey is DHAYDKCDWYMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO4/c1-19(2)7-13-24-27(33)26(25(32)14-10-22-8-11-23(31)12-9-22)29(35)30(28(24)34,17-15-20(3)4)18-16-21(5)6/h8-9,11-12,19-21,33-34H,7,10,13-18H2,1-6H3.
What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one?
2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one has a molecular weight of 486.67 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyl]-3,5-dihydroxy-4,6,6-tris(3-methylbutyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 66691680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).