2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid

C15H13Br2NO2 — CID 104800586

IUPAC2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Cc1cncc(Br)c1
InChIInChI=1S/C15H13Br2NO2/c16-13-3-1-10(2-4-13)5-12(15(19)20)6-11-7-14(17)9-18-8-11/h1-4,7-9,12H,5-6H2,(H,19,20)
InChIKeyXZECDZMKJRRIJZ-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.09
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid

2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid (PubChem CID 104800586) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
PubChem CID104800586
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Cc1cncc(Br)c1
InChIInChI=1S/C15H13Br2NO2/c16-13-3-1-10(2-4-13)5-12(15(19)20)6-11-7-14(17)9-18-8-11/h1-4,7-9,12H,5-6H2,(H,19,20)
InChIKeyXZECDZMKJRRIJZ-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
1-(5-bromo-3-pyridinyl)-3-(4-methylphenyl)propan-2-ol
CID 104799991
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207
2-amino-3-(5-bromo-3-pyridinyl)propan-1-ol
CID 115649533
3-(5-bromo-3-pyridinyl)-2-chloropropanamide
CID 130486994
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
2-[(4-bromophenyl)methyl]-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 102856630
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid (CID 104800586) is 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)Cc1cncc(Br)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid?
The InChIKey is XZECDZMKJRRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c16-13-3-1-10(2-4-13)5-12(15(19)20)6-11-7-14(17)9-18-8-11/h1-4,7-9,12H,5-6H2,(H,19,20).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid?
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid has a molecular weight of 399.08 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid is sourced from PubChem (CID 104800586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).