3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid

C13H12BrClO3 — CID 170837160

IUPAC3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cc(CCl)ccc1C=CC(=O)O
InChIInChI=1S/C13H12BrClO3/c1-8(16)13(14)11-6-9(7-15)2-3-10(11)4-5-12(17)18/h2-6,13H,7H2,1H3,(H,17,18)
InChIKeySFUYBHJOGAEPBR-UHFFFAOYSA-N
MW331.59 g/mol
LogP3.55
Rot. Bonds5

About 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid

3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid (PubChem CID 170837160) has the molecular formula C13H12BrClO3 and a molecular weight of 331.59 g/mol. Its IUPAC name is 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
PubChem CID170837160
Molecular FormulaC13H12BrClO3
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cc(CCl)ccc1C=CC(=O)O
InChIInChI=1S/C13H12BrClO3/c1-8(16)13(14)11-6-9(7-15)2-3-10(11)4-5-12(17)18/h2-6,13H,7H2,1H3,(H,17,18)
InChIKeySFUYBHJOGAEPBR-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837136
1-bromo-1-[2-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 130882892
1-[2-amino-4-(chloromethyl)phenyl]-1-bromopropan-2-one
CID 118849185
(E)-3-[2-(1-chloro-2-oxopropyl)-4-methylphenyl]prop-2-enoic acid
CID 134616975
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650079
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688
3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
CID 131409072
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
(E)-3-[4-(3-chloro-2-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134627537

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid (CID 170837160) is 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1cc(CCl)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid?
The InChIKey is SFUYBHJOGAEPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO3/c1-8(16)13(14)11-6-9(7-15)2-3-10(11)4-5-12(17)18/h2-6,13H,7H2,1H3,(H,17,18).
What are the key properties of 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid?
3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid has a molecular weight of 331.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170837160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).