(2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid

C10H12FNO2 — CID 146220861

IUPAC(2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid
SMILESC=N/C(C)=C\C(\C=C\C(=O)O)=C(/C)F
InChIInChI=1S/C10H12FNO2/c1-7(12-3)6-9(8(2)11)4-5-10(13)14/h4-6H,3H2,1-2H3,(H,13,14)/b5-4+,7-6-,9-8+
InChIKeyMEOIEKFWSVCLKT-QCPPJIGLSA-N
MW197.21 g/mol
LogP2.48
Rot. Bonds4

About (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid

(2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid (PubChem CID 146220861) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid.

Molecular Properties

Compound Name(2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid
PubChem CID146220861
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name(2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid
SMILESC=N/C(C)=C\C(\C=C\C(=O)O)=C(/C)F
InChIInChI=1S/C10H12FNO2/c1-7(12-3)6-9(8(2)11)4-5-10(13)14/h4-6H,3H2,1-2H3,(H,13,14)/b5-4+,7-6-,9-8+
InChIKeyMEOIEKFWSVCLKT-QCPPJIGLSA-N
XLogP2.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 52.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid?
The IUPAC name of (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid (CID 146220861) is (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid.
What is the SMILES notation for (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid?
The canonical SMILES for (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid is C=N/C(C)=C\C(\C=C\C(=O)O)=C(/C)F.
What is the InChIKey of (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid?
The InChIKey is MEOIEKFWSVCLKT-QCPPJIGLSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-7(12-3)6-9(8(2)11)4-5-10(13)14/h4-6H,3H2,1-2H3,(H,13,14)/b5-4+,7-6-,9-8+.
What are the key properties of (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid?
(2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid has a molecular weight of 197.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,5Z)-4-(1-fluoroethylidene)-6-(methylideneamino)hepta-2,5-dienoic acid is sourced from PubChem (CID 146220861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).