5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid

C25H17ClN2O4 — CID 58034984

IUPAC5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
SMILESO=C(c1ccc(Oc2ccccc2)c(C(=O)O)c1)c1ccc(Nc2ccc(Cl)cc2)cn1
InChIInChI=1S/C25H17ClN2O4/c26-17-7-9-18(10-8-17)28-19-11-12-22(27-15-19)24(29)16-6-13-23(21(14-16)25(30)31)32-20-4-2-1-3-5-20/h1-15,28H,(H,30,31)
InChIKeyNSMIGRBBEGLMEM-UHFFFAOYSA-N
MW444.87 g/mol
LogP6.20
Rot. Bonds7

About 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid

5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid (PubChem CID 58034984) has the molecular formula C25H17ClN2O4 and a molecular weight of 444.87 g/mol. Its IUPAC name is 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
PubChem CID58034984
Molecular FormulaC25H17ClN2O4
Molecular Weight444.87 g/mol
Exact Mass444.09
IUPAC Name5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
SMILESO=C(c1ccc(Oc2ccccc2)c(C(=O)O)c1)c1ccc(Nc2ccc(Cl)cc2)cn1
InChIInChI=1S/C25H17ClN2O4/c26-17-7-9-18(10-8-17)28-19-11-12-22(27-15-19)24(29)16-6-13-23(21(14-16)25(30)31)32-20-4-2-1-3-5-20/h1-15,28H,(H,30,31)
InChIKeyNSMIGRBBEGLMEM-UHFFFAOYSA-N
XLogP6.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
The IUPAC name of 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid (CID 58034984) is 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid.
What is the SMILES notation for 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
The canonical SMILES for 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid is O=C(c1ccc(Oc2ccccc2)c(C(=O)O)c1)c1ccc(Nc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
The InChIKey is NSMIGRBBEGLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4/c26-17-7-9-18(10-8-17)28-19-11-12-22(27-15-19)24(29)16-6-13-23(21(14-16)25(30)31)32-20-4-2-1-3-5-20/h1-15,28H,(H,30,31).
What are the key properties of 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid has a molecular weight of 444.87 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid is sourced from PubChem (CID 58034984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).