3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid

C29H23ClFNO5 — CID 66668922

IUPAC3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C29H23ClFNO5/c1-17-12-21(30)8-9-23(17)24(15-26(33)20-7-11-28(34)32(2)16-20)18-6-10-27(25(31)14-18)37-22-5-3-4-19(13-22)29(35)36/h3-14,16,24H,15H2,1-2H3,(H,35,36)
InChIKeyPRGWACQHTCCSRK-UHFFFAOYSA-N
MW519.96 g/mol
LogP6.38
Rot. Bonds8

About 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid

3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid (PubChem CID 66668922) has the molecular formula C29H23ClFNO5 and a molecular weight of 519.96 g/mol. Its IUPAC name is 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid
PubChem CID66668922
Molecular FormulaC29H23ClFNO5
Molecular Weight519.96 g/mol
Exact Mass519.12
IUPAC Name3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C29H23ClFNO5/c1-17-12-21(30)8-9-23(17)24(15-26(33)20-7-11-28(34)32(2)16-20)18-6-10-27(25(31)14-18)37-22-5-3-4-19(13-22)29(35)36/h3-14,16,24H,15H2,1-2H3,(H,35,36)
InChIKeyPRGWACQHTCCSRK-UHFFFAOYSA-N
XLogP6.38
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
The IUPAC name of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid (CID 66668922) is 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
The canonical SMILES for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid is Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)c(F)c1.
What is the InChIKey of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
The InChIKey is PRGWACQHTCCSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFNO5/c1-17-12-21(30)8-9-23(17)24(15-26(33)20-7-11-28(34)32(2)16-20)18-6-10-27(25(31)14-18)37-22-5-3-4-19(13-22)29(35)36/h3-14,16,24H,15H2,1-2H3,(H,35,36).
What are the key properties of 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid has a molecular weight of 519.96 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid is sourced from PubChem (CID 66668922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).