1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one

C28H31FO4 — CID 58025664

IUPAC1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one
SMILESCOc1c(OCC(C)=O)cccc1C1CC(c2ccc(F)cc2)=CC1C(=O)C1CCCCC1
InChIInChI=1S/C28H31FO4/c1-18(30)17-33-26-10-6-9-23(28(26)32-2)24-15-21(19-11-13-22(29)14-12-19)16-25(24)27(31)20-7-4-3-5-8-20/h6,9-14,16,20,24-25H,3-5,7-8,15,17H2,1-2H3
InChIKeyYCDYQVARYDFAJG-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.14
Rot. Bonds8

About 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one

1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one (PubChem CID 58025664) has the molecular formula C28H31FO4 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one
PubChem CID58025664
Molecular FormulaC28H31FO4
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one
SMILESCOc1c(OCC(C)=O)cccc1C1CC(c2ccc(F)cc2)=CC1C(=O)C1CCCCC1
InChIInChI=1S/C28H31FO4/c1-18(30)17-33-26-10-6-9-23(28(26)32-2)24-15-21(19-11-13-22(29)14-12-19)16-25(24)27(31)20-7-4-3-5-8-20/h6,9-14,16,20,24-25H,3-5,7-8,15,17H2,1-2H3
InChIKeyYCDYQVARYDFAJG-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid
CID 58026004
(3-fluorophenyl)-[5-(2-methoxyphenyl)-3-(4-methylphenyl)cyclopent-2-en-1-yl]methanone
CID 58025782
1-[3-[4-(4-fluorophenyl)-2-(2,4,5-trifluoro-3-methoxybenzoyl)cyclopent-2-en-1-yl]-2-methoxyphenoxy]propan-2-one
CID 91566782
1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
CID 87287180
1-cyclohexyl-2-(2-fluoro-3-methylphenoxy)ethanone
CID 103988434
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 72912911
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005
2-(2-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113267861
1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one
CID 124672649
2-(2-bromophenoxy)-1-cyclohexylethanone
CID 115578561
1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone
CID 67149443

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one?
The IUPAC name of 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one (CID 58025664) is 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one.
What is the SMILES notation for 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one?
The canonical SMILES for 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one is COc1c(OCC(C)=O)cccc1C1CC(c2ccc(F)cc2)=CC1C(=O)C1CCCCC1.
What is the InChIKey of 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one?
The InChIKey is YCDYQVARYDFAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO4/c1-18(30)17-33-26-10-6-9-23(28(26)32-2)24-15-21(19-11-13-22(29)14-12-19)16-25(24)27(31)20-7-4-3-5-8-20/h6,9-14,16,20,24-25H,3-5,7-8,15,17H2,1-2H3.
What are the key properties of 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one?
1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one has a molecular weight of 450.55 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(cyclohexanecarbonyl)-4-(4-fluorophenyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]propan-2-one is sourced from PubChem (CID 58025664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).