3-bromo-2-phenylpenta-2,4-dienoic acid

C11H9BrO2 — CID 154309812

IUPAC3-bromo-2-phenylpenta-2,4-dienoic acid
SMILESC=CC(Br)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9BrO2/c1-2-9(12)10(11(13)14)8-6-4-3-5-7-8/h2-7H,1H2,(H,13,14)
InChIKeyDIDPXMLOUPEFDB-UHFFFAOYSA-N
MW253.09 g/mol
LogP3.06
Rot. Bonds3

About 3-bromo-2-phenylpenta-2,4-dienoic acid

3-bromo-2-phenylpenta-2,4-dienoic acid (PubChem CID 154309812) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 3-bromo-2-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name3-bromo-2-phenylpenta-2,4-dienoic acid
PubChem CID154309812
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name3-bromo-2-phenylpenta-2,4-dienoic acid
SMILESC=CC(Br)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9BrO2/c1-2-9(12)10(11(13)14)8-6-4-3-5-7-8/h2-7H,1H2,(H,13,14)
InChIKeyDIDPXMLOUPEFDB-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-phenylpenta-2,4-dienoic 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

3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
2-hydroxy-3-phenylpenta-2,4-dienoic acid
CID 163782499
2-phenylprop-2-enoic acid;prop-2-enoic acid
CID 70022748
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
(Z)-2,3-bis(2-ethenylphenyl)but-2-enedioic acid
CID 21425657
benzoyl bromide
CID 12056
(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one
CID 142152358
S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate
CID 167256052
1,5-dihydroxy-1,2,4,5-tetraphenylpenta-1,4-dien-3-one
CID 159186909
methanamine;1-phenylprop-2-en-1-one
CID 91395058
1-phenylethanone;prop-2-enoic acid
CID 67861534

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-phenylpenta-2,4-dienoic acid?
The IUPAC name of 3-bromo-2-phenylpenta-2,4-dienoic acid (CID 154309812) is 3-bromo-2-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 3-bromo-2-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 3-bromo-2-phenylpenta-2,4-dienoic acid is C=CC(Br)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-bromo-2-phenylpenta-2,4-dienoic acid?
The InChIKey is DIDPXMLOUPEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c1-2-9(12)10(11(13)14)8-6-4-3-5-7-8/h2-7H,1H2,(H,13,14).
What are the key properties of 3-bromo-2-phenylpenta-2,4-dienoic acid?
3-bromo-2-phenylpenta-2,4-dienoic acid has a molecular weight of 253.09 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 154309812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).