3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid

C34H26F4O6 — CID 58026004

IUPAC3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid
SMILESCOc1cc(COc2cccc(C3CC(c4ccc(F)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2OC)cc(C(=O)O)c1
InChIInChI=1S/C34H26F4O6/c1-42-24-11-18(10-21(12-24)34(40)41)17-44-30-5-3-4-25(33(30)43-2)26-13-20(19-6-8-22(35)9-7-19)14-27(26)32(39)31-28(37)15-23(36)16-29(31)38/h3-12,14-16,26-27H,13,17H2,1-2H3,(H,40,41)
InChIKeyFCDQIRCFQAKMFP-UHFFFAOYSA-N
MW606.57 g/mol
LogP7.61
Rot. Bonds10

About 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid

3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid (PubChem CID 58026004) has the molecular formula C34H26F4O6 and a molecular weight of 606.57 g/mol. Its IUPAC name is 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid
PubChem CID58026004
Molecular FormulaC34H26F4O6
Molecular Weight606.57 g/mol
Exact Mass606.17
IUPAC Name3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid
SMILESCOc1cc(COc2cccc(C3CC(c4ccc(F)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2OC)cc(C(=O)O)c1
InChIInChI=1S/C34H26F4O6/c1-42-24-11-18(10-21(12-24)34(40)41)17-44-30-5-3-4-25(33(30)43-2)26-13-20(19-6-8-22(35)9-7-19)14-27(26)32(39)31-28(37)15-23(36)16-29(31)38/h3-12,14-16,26-27H,13,17H2,1-2H3,(H,40,41)
InChIKeyFCDQIRCFQAKMFP-UHFFFAOYSA-N
XLogP7.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid (CID 58026004) is 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid is COc1cc(COc2cccc(C3CC(c4ccc(F)cc4)=CC3C(=O)c3c(F)cc(F)cc3F)c2OC)cc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid?
The InChIKey is FCDQIRCFQAKMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F4O6/c1-42-24-11-18(10-21(12-24)34(40)41)17-44-30-5-3-4-25(33(30)43-2)26-13-20(19-6-8-22(35)9-7-19)14-27(26)32(39)31-28(37)15-23(36)16-29(31)38/h3-12,14-16,26-27H,13,17H2,1-2H3,(H,40,41).
What are the key properties of 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid?
3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid has a molecular weight of 606.57 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(4-fluorophenyl)-2-(2,4,6-trifluorobenzoyl)cyclopent-3-en-1-yl]-2-methoxyphenoxy]methyl]-5-methoxybenzoic acid is sourced from PubChem (CID 58026004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).