2-bromo-2-chloro-5-phenylmethoxypentanoic acid

C12H14BrClO3 — CID 70458107

IUPAC2-bromo-2-chloro-5-phenylmethoxypentanoic acid
SMILESO=C(O)C(Cl)(Br)CCCOCc1ccccc1
InChIInChI=1S/C12H14BrClO3/c13-12(14,11(15)16)7-4-8-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16)
InChIKeyMNWHPHSVPMVQBB-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.40
Rot. Bonds7

About 2-bromo-2-chloro-5-phenylmethoxypentanoic acid

2-bromo-2-chloro-5-phenylmethoxypentanoic acid (PubChem CID 70458107) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is 2-bromo-2-chloro-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloro-5-phenylmethoxypentanoic acid
PubChem CID70458107
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Name2-bromo-2-chloro-5-phenylmethoxypentanoic acid
SMILESO=C(O)C(Cl)(Br)CCCOCc1ccccc1
InChIInChI=1S/C12H14BrClO3/c13-12(14,11(15)16)7-4-8-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16)
InChIKeyMNWHPHSVPMVQBB-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-2-chloro-5-phenylmethoxypentanoic 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

2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473
2-bromo-2-chloro-5-[(4-methylphenyl)methoxy]pentanoic acid
CID 70459180
2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
CID 70458740
2-cyano-2-phenyl-5-phenylmethoxypentanoic acid
CID 150200116
chloro 4-phenylmethoxybutanoate
CID 143253301
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
acetic acid;butoxymethylbenzene
CID 139463153
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid
CID 65260329
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-5-phenylmethoxypentanoic acid?
The IUPAC name of 2-bromo-2-chloro-5-phenylmethoxypentanoic acid (CID 70458107) is 2-bromo-2-chloro-5-phenylmethoxypentanoic acid.
What is the SMILES notation for 2-bromo-2-chloro-5-phenylmethoxypentanoic acid?
The canonical SMILES for 2-bromo-2-chloro-5-phenylmethoxypentanoic acid is O=C(O)C(Cl)(Br)CCCOCc1ccccc1.
What is the InChIKey of 2-bromo-2-chloro-5-phenylmethoxypentanoic acid?
The InChIKey is MNWHPHSVPMVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c13-12(14,11(15)16)7-4-8-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16).
What are the key properties of 2-bromo-2-chloro-5-phenylmethoxypentanoic acid?
2-bromo-2-chloro-5-phenylmethoxypentanoic acid has a molecular weight of 321.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 70458107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).