4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid

C15H12Cl2N2O3 — CID 1089157

IUPAC4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCCc1ccncc1
InChIInChI=1S/C15H12Cl2N2O3/c16-12-7-10(11(15(21)22)8-13(12)17)14(20)19-6-3-9-1-4-18-5-2-9/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H,21,22)
InChIKeyJCYZKLPXNJETTO-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.06
Rot. Bonds5

About 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid

4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid (PubChem CID 1089157) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid
PubChem CID1089157
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCCc1ccncc1
InChIInChI=1S/C15H12Cl2N2O3/c16-12-7-10(11(15(21)22)8-13(12)17)14(20)19-6-3-9-1-4-18-5-2-9/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H,21,22)
InChIKeyJCYZKLPXNJETTO-UHFFFAOYSA-N
XLogP3.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-pyridin-4-ylethylcarbamoyl)furan-3-carboxylic acid
CID 104607208
2-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 935612
2-iodo-N-(2-pyridin-4-ylethyl)benzamide
CID 61400553
4-(methylamino)-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 81242442
3-hydroxy-2-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 82829166
4-chloro-3-(4-phenylphenyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 58791112
3,5-diamino-N-(2-pyridin-4-ylethyl)benzamide
CID 61104259
4-oxo-N-(2-pyridin-4-ylethyl)-1H-pyridine-3-carboxamide
CID 114039090
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233735
5-amino-2-methoxy-N-(2-pyridin-4-ylethyl)benzamide
CID 61104069
5-hydroxy-2-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 102741309

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid (CID 1089157) is 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCCc1ccncc1.
What is the InChIKey of 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid?
The InChIKey is JCYZKLPXNJETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c16-12-7-10(11(15(21)22)8-13(12)17)14(20)19-6-3-9-1-4-18-5-2-9/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H,21,22).
What are the key properties of 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid?
4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid has a molecular weight of 339.18 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(2-pyridin-4-ylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 1089157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).