2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid

C29H25F3O4 — CID 166111301

IUPAC2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
SMILESCc1c(-c2cccc(C(F)F)c2)oc2c(C(C)CCCc3ccccc3C(=O)O)cc(F)cc2c1=O
InChIInChI=1S/C29H25F3O4/c1-16(7-5-9-18-8-3-4-12-22(18)29(34)35)23-14-21(30)15-24-25(33)17(2)26(36-27(23)24)19-10-6-11-20(13-19)28(31)32/h3-4,6,8,10-16,28H,5,7,9H2,1-2H3,(H,34,35)
InChIKeyXXDZVCYOJSRDFQ-UHFFFAOYSA-N
MW494.51 g/mol
LogP7.67
Rot. Bonds8

About 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid

2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid (PubChem CID 166111301) has the molecular formula C29H25F3O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
PubChem CID166111301
Molecular FormulaC29H25F3O4
Molecular Weight494.51 g/mol
Exact Mass494.17
IUPAC Name2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
SMILESCc1c(-c2cccc(C(F)F)c2)oc2c(C(C)CCCc3ccccc3C(=O)O)cc(F)cc2c1=O
InChIInChI=1S/C29H25F3O4/c1-16(7-5-9-18-8-3-4-12-22(18)29(34)35)23-14-21(30)15-24-25(33)17(2)26(36-27(23)24)19-10-6-11-20(13-19)28(31)32/h3-4,6,8,10-16,28H,5,7,9H2,1-2H3,(H,34,35)
InChIKeyXXDZVCYOJSRDFQ-UHFFFAOYSA-N
XLogP7.67
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?
The IUPAC name of 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid (CID 166111301) is 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid is Cc1c(-c2cccc(C(F)F)c2)oc2c(C(C)CCCc3ccccc3C(=O)O)cc(F)cc2c1=O.
What is the InChIKey of 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?
The InChIKey is XXDZVCYOJSRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O4/c1-16(7-5-9-18-8-3-4-12-22(18)29(34)35)23-14-21(30)15-24-25(33)17(2)26(36-27(23)24)19-10-6-11-20(13-19)28(31)32/h3-4,6,8,10-16,28H,5,7,9H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?
2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid has a molecular weight of 494.51 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid is sourced from PubChem (CID 166111301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).