2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid

C29H22Cl2FNO5 — CID 66669152

IUPAC2-chloro-5-[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(Oc2ccc(Cl)c(C(=O)O)c2)c(F)c1
InChIInChI=1S/C29H22Cl2FNO5/c1-16-11-19(30)5-7-21(16)22(14-26(34)18-4-10-28(35)33(2)15-18)17-3-9-27(25(32)12-17)38-20-6-8-24(31)23(13-20)29(36)37/h3-13,15,22H,14H2,1-2H3,(H,36,37)
InChIKeyFBACWYDOQTYKCZ-UHFFFAOYSA-N
MW554.40 g/mol
LogP7.04
Rot. Bonds8

About 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid

2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid (PubChem CID 66669152) has the molecular formula C29H22Cl2FNO5 and a molecular weight of 554.40 g/mol. Its IUPAC name is 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid
PubChem CID66669152
Molecular FormulaC29H22Cl2FNO5
Molecular Weight554.40 g/mol
Exact Mass553.09
IUPAC Name2-chloro-5-[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(Oc2ccc(Cl)c(C(=O)O)c2)c(F)c1
InChIInChI=1S/C29H22Cl2FNO5/c1-16-11-19(30)5-7-21(16)22(14-26(34)18-4-10-28(35)33(2)15-18)17-3-9-27(25(32)12-17)38-20-6-8-24(31)23(13-20)29(36)37/h3-13,15,22H,14H2,1-2H3,(H,36,37)
InChIKeyFBACWYDOQTYKCZ-UHFFFAOYSA-N
XLogP7.04
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid (CID 66669152) is 2-chloro-5-[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 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
The canonical SMILES for 2-chloro-5-[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(Oc2ccc(Cl)c(C(=O)O)c2)c(F)c1.
What is the InChIKey of 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
The InChIKey is FBACWYDOQTYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2FNO5/c1-16-11-19(30)5-7-21(16)22(14-26(34)18-4-10-28(35)33(2)15-18)17-3-9-27(25(32)12-17)38-20-6-8-24(31)23(13-20)29(36)37/h3-13,15,22H,14H2,1-2H3,(H,36,37).
What are the key properties of 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid?
2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid has a molecular weight of 554.40 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoic acid is sourced from PubChem (CID 66669152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).