(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid

C12H12BrClO2 — CID 134625122

IUPAC(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Br)c1CCCCl
InChIInChI=1S/C12H12BrClO2/c13-11-5-1-3-9(6-7-12(15)16)10(11)4-2-8-14/h1,3,5-7H,2,4,8H2,(H,15,16)/b7-6+
InChIKeyXKBNDTWAAFIUIA-VOTSOKGWSA-N
MW303.58 g/mol
LogP3.72
Rot. Bonds5

About (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid

(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid (PubChem CID 134625122) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid
PubChem CID134625122
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Name(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Br)c1CCCCl
InChIInChI=1S/C12H12BrClO2/c13-11-5-1-3-9(6-7-12(15)16)10(11)4-2-8-14/h1,3,5-7H,2,4,8H2,(H,15,16)/b7-6+
InChIKeyXKBNDTWAAFIUIA-VOTSOKGWSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic 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

(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625126
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-(2-bromo-3-formylphenyl)prop-2-enoic acid
CID 169461159
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76933375
(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
CID 167069494
(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid (CID 134625122) is (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(Br)c1CCCCl.
What is the InChIKey of (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid?
The InChIKey is XKBNDTWAAFIUIA-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12BrClO2/c13-11-5-1-3-9(6-7-12(15)16)10(11)4-2-8-14/h1,3,5-7H,2,4,8H2,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid has a molecular weight of 303.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134625122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).