2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid

C11H10BrClO3 — CID 118799114

IUPAC2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)c(C(=O)CCCl)c1
InChIInChI=1S/C11H10BrClO3/c12-9-2-1-7(6-11(15)16)5-8(9)10(14)3-4-13/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyDMLJZNFGDWTLEN-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid

2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid (PubChem CID 118799114) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
PubChem CID118799114
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Name2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)c(C(=O)CCCl)c1
InChIInChI=1S/C11H10BrClO3/c12-9-2-1-7(6-11(15)16)5-8(9)10(14)3-4-13/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyDMLJZNFGDWTLEN-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
CID 118807508
4-bromo-3-(3-chloropropanoyl)benzaldehyde
CID 134627856
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
CID 134627858
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
CID 131500040
methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
CID 134635246
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
2-[3-(3-chloropropanoylamino)-4-hydroxyphenyl]acetic acid
CID 108764335
1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
CID 166641090
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636
1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid?
The IUPAC name of 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid (CID 118799114) is 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid is O=C(O)Cc1ccc(Br)c(C(=O)CCCl)c1.
What is the InChIKey of 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid?
The InChIKey is DMLJZNFGDWTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c12-9-2-1-7(6-11(15)16)5-8(9)10(14)3-4-13/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid?
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid has a molecular weight of 305.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid is sourced from PubChem (CID 118799114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).