2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid

C15H18BrFO4 — CID 103974156

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
SMILESCCCC(Cc1ccc(F)c(Br)c1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H18BrFO4/c1-3-7-15(13(18)19,14(20)21-4-2)9-10-5-6-12(17)11(16)8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyPOJAEPHLJBHQMX-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.56
Rot. Bonds7

About 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid

2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid (PubChem CID 103974156) has the molecular formula C15H18BrFO4 and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
PubChem CID103974156
Molecular FormulaC15H18BrFO4
Molecular Weight361.21 g/mol
Exact Mass360.04
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
SMILESCCCC(Cc1ccc(F)c(Br)c1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H18BrFO4/c1-3-7-15(13(18)19,14(20)21-4-2)9-10-5-6-12(17)11(16)8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyPOJAEPHLJBHQMX-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 22184567
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 68578993
2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
CID 79007506

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid (CID 103974156) is 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid is CCCC(Cc1ccc(F)c(Br)c1)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
The InChIKey is POJAEPHLJBHQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO4/c1-3-7-15(13(18)19,14(20)21-4-2)9-10-5-6-12(17)11(16)8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid?
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid is sourced from PubChem (CID 103974156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).