5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid

C26H18F2N2O4 — CID 58034909

IUPAC5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
SMILESCN(c1ccc(C(=O)c2ccc(Oc3ccccc3)c(C(=O)O)c2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H18F2N2O4/c1-30(17-8-10-21(27)22(28)14-17)18-9-11-23(29-15-18)25(31)16-7-12-24(20(13-16)26(32)33)34-19-5-3-2-4-6-19/h2-15H,1H3,(H,32,33)
InChIKeyWMBHXZTWQBRMEC-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.85
Rot. Bonds7

About 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid

5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid (PubChem CID 58034909) has the molecular formula C26H18F2N2O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid.

Molecular Properties

Compound Name5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
PubChem CID58034909
Molecular FormulaC26H18F2N2O4
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
SMILESCN(c1ccc(C(=O)c2ccc(Oc3ccccc3)c(C(=O)O)c2)nc1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H18F2N2O4/c1-30(17-8-10-21(27)22(28)14-17)18-9-11-23(29-15-18)25(31)16-7-12-24(20(13-16)26(32)33)34-19-5-3-2-4-6-19/h2-15H,1H3,(H,32,33)
InChIKeyWMBHXZTWQBRMEC-UHFFFAOYSA-N
XLogP5.85
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(4-chloroanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid
CID 58034984
5-[5-(4-chloro-N-methylanilino)pyrimidine-2-carbonyl]-2-(4-fluorophenoxy)benzoic acid
CID 58034874
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CID 58034964
methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
CID 66628309
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(2-phenylpyrrol-1-yl)benzoic acid
CID 58034953
5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid
CID 58034911
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 66629808
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[[6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridin-3-yl]methyl]benzoic acid
CID 90702176
2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
CID 58034944
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
CID 91086381
methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate
CID 66629833

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
The IUPAC name of 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid (CID 58034909) is 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid.
What is the SMILES notation for 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
The canonical SMILES for 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid is CN(c1ccc(C(=O)c2ccc(Oc3ccccc3)c(C(=O)O)c2)nc1)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
The InChIKey is WMBHXZTWQBRMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O4/c1-30(17-8-10-21(27)22(28)14-17)18-9-11-23(29-15-18)25(31)16-7-12-24(20(13-16)26(32)33)34-19-5-3-2-4-6-19/h2-15H,1H3,(H,32,33).
What are the key properties of 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid?
5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid has a molecular weight of 460.44 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-difluoro-N-methylanilino)pyridine-2-carbonyl]-2-phenoxybenzoic acid is sourced from PubChem (CID 58034909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).