(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid

C14H15FO3 — CID 116822535

IUPAC(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid
SMILESCCOc1ccc(/C(C)=C/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H15FO3/c1-3-18-13-8-7-11(9-12(13)15)10(2)5-4-6-14(16)17/h4-9H,3H2,1-2H3,(H,16,17)/b6-4+,10-5+
InChIKeyXUYONPFTUBBELU-GQYICFGZSA-N
MW250.27 g/mol
LogP3.27
Rot. Bonds5

About (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid

(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid (PubChem CID 116822535) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid
PubChem CID116822535
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid
SMILESCCOc1ccc(/C(C)=C/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H15FO3/c1-3-18-13-8-7-11(9-12(13)15)10(2)5-4-6-14(16)17/h4-9H,3H2,1-2H3,(H,16,17)/b6-4+,10-5+
InChIKeyXUYONPFTUBBELU-GQYICFGZSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-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

(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
CID 116919053
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
4-ethoxy-3-fluoro-N',N'-dimethylbenzohydrazide
CID 116847967
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
CID 116822604
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
CID 82054206

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid (CID 116822535) is (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid is CCOc1ccc(/C(C)=C/C=C/C(=O)O)cc1F.
What is the InChIKey of (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid?
The InChIKey is XUYONPFTUBBELU-GQYICFGZSA-N. The full InChI is InChI=1S/C14H15FO3/c1-3-18-13-8-7-11(9-12(13)15)10(2)5-4-6-14(16)17/h4-9H,3H2,1-2H3,(H,16,17)/b6-4+,10-5+.
What are the key properties of (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid?
(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid has a molecular weight of 250.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).