(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid

C14H18FNO2 — CID 144627721

IUPAC(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC=C/C(F)=C\C(=C/C)\C(C)=N\C(C)=C(/C)C(=O)O
InChIInChI=1S/C14H18FNO2/c1-6-12(8-13(15)7-2)11(5)16-10(4)9(3)14(17)18/h6-8H,2H2,1,3-5H3,(H,17,18)/b10-9+,12-6+,13-8+,16-11+
InChIKeyDTJOPHUGKAYOGP-KLRGALQSSA-N
MW251.30 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid

(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid (PubChem CID 144627721) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
PubChem CID144627721
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC=C/C(F)=C\C(=C/C)\C(C)=N\C(C)=C(/C)C(=O)O
InChIInChI=1S/C14H18FNO2/c1-6-12(8-13(15)7-2)11(5)16-10(4)9(3)14(17)18/h6-8H,2H2,1,3-5H3,(H,17,18)/b10-9+,12-6+,13-8+,16-11+
InChIKeyDTJOPHUGKAYOGP-KLRGALQSSA-N
XLogP3.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-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

(2E,5Z)-5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
CID 118067464
5-Ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
CID 123215246
(E)-4,4-difluoro-3-[[(3Z,5Z)-hepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 156160185
(E)-3-[[(3E,5E)-3-ethenyl-5-fluorohepta-3,5-dien-2-ylidene]amino]-2-methylpent-2-enoic acid
CID 144627779
(2E)-2-[(2,4-dimethyl-3H-pyrrol-5-yl)methylidene]but-3-enoic acid
CID 88914430
8-Methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3-carboxylic acid
CID 123246394
(E)-2-methyl-3-[[(E)-3-methylpent-3-en-2-ylidene]amino]but-2-enoic acid
CID 126707726
(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid
CID 134228706
(E)-3-[[(3E)-3-ethylidene-5-methylhex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 134228717
(E)-3-[[(3E,4Z)-3-ethylidene-5-methylhepta-4,6-dien-2-ylidene]amino]-4-hydroxy-2,4-dimethylpent-2-enoic acid
CID 134228842
(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 134228843
(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 134228862

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid (CID 144627721) is (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid is C=C/C(F)=C\C(=C/C)\C(C)=N\C(C)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
The InChIKey is DTJOPHUGKAYOGP-KLRGALQSSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-6-12(8-13(15)7-2)11(5)16-10(4)9(3)14(17)18/h6-8H,2H2,1,3-5H3,(H,17,18)/b10-9+,12-6+,13-8+,16-11+.
What are the key properties of (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 144627721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).