2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid

C15H13BrClNO2 — CID 114838809

IUPAC2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2ncc(Cl)cc2Br)cc1
InChIInChI=1S/C15H13BrClNO2/c1-9-2-4-10(5-3-9)6-12(15(19)20)14-13(16)7-11(17)8-18-14/h2-5,7-8,12H,6H2,1H3,(H,19,20)
InChIKeyKGHIKFKPHFCNAG-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.22
Rot. Bonds4

About 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid

2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid (PubChem CID 114838809) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
PubChem CID114838809
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)c2ncc(Cl)cc2Br)cc1
InChIInChI=1S/C15H13BrClNO2/c1-9-2-4-10(5-3-9)6-12(15(19)20)14-13(16)7-11(17)8-18-14/h2-5,7-8,12H,6H2,1H3,(H,19,20)
InChIKeyKGHIKFKPHFCNAG-UHFFFAOYSA-N
XLogP4.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
CID 105368877
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 106879276
3-(4-chlorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104573413
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82139348
1-(3-bromo-5-chloro-2-pyridinyl)ethanol
CID 71744171
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 114835509
3-bromo-5-chloro-N-methyl-N-[(4-methylphenyl)methyl]pyridin-2-amine
CID 114836684
2-(3,6-dimethylpyrazin-2-yl)-3-phenylpropanoic acid
CID 104571517

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid (CID 114838809) is 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(C(=O)O)c2ncc(Cl)cc2Br)cc1.
What is the InChIKey of 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is KGHIKFKPHFCNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-9-2-4-10(5-3-9)6-12(15(19)20)14-13(16)7-11(17)8-18-14/h2-5,7-8,12H,6H2,1H3,(H,19,20).
What are the key properties of 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid?
2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 354.63 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 114838809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).