(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid

C11H7BrF2O2 — CID 159725762

IUPAC(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C11H7BrF2O2/c12-7-5-9(13)8(10(14)6-7)3-1-2-4-11(15)16/h1-6H,(H,15,16)/b3-1?,4-2+
InChIKeyNAPNDZOGDGSOSU-RWOTWAKKSA-N
MW289.08 g/mol
LogP3.38
Rot. Bonds3

About (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid

(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid (PubChem CID 159725762) has the molecular formula C11H7BrF2O2 and a molecular weight of 289.08 g/mol. Its IUPAC name is (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid
PubChem CID159725762
Molecular FormulaC11H7BrF2O2
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Name(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C11H7BrF2O2/c12-7-5-9(13)8(10(14)6-7)3-1-2-4-11(15)16/h1-6H,(H,15,16)/b3-1?,4-2+
InChIKeyNAPNDZOGDGSOSU-RWOTWAKKSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 53.38
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 (2E)-5-(4-bromo-2,6-difluorophenyl)penta-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

4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
CID 170484611
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
5-(4-bromophenyl)penta-2,4-dienoic acid
CID 582037
(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid
CID 69067420
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
CID 169460472
(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119000976

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid (CID 159725762) is (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid is O=C(O)/C=C/C=Cc1c(F)cc(Br)cc1F.
What is the InChIKey of (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid?
The InChIKey is NAPNDZOGDGSOSU-RWOTWAKKSA-N. The full InChI is InChI=1S/C11H7BrF2O2/c12-7-5-9(13)8(10(14)6-7)3-1-2-4-11(15)16/h1-6H,(H,15,16)/b3-1?,4-2+.
What are the key properties of (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid?
(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid has a molecular weight of 289.08 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 159725762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).