methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate

C16H18FNO2 — CID 142072254

IUPACmethyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate
SMILESC/C=C\C=C(/C=C(\C)F)Cc1ncccc1C(=O)OC
InChIInChI=1S/C16H18FNO2/c1-4-5-7-13(10-12(2)17)11-15-14(16(19)20-3)8-6-9-18-15/h4-10H,11H2,1-3H3/b5-4-,12-10+,13-7+
InChIKeyPPGBDTKNHRMYSX-FSEQSGAZSA-N
MW275.32 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate

methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate (PubChem CID 142072254) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate
PubChem CID142072254
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate
SMILESC/C=C\C=C(/C=C(\C)F)Cc1ncccc1C(=O)OC
InChIInChI=1S/C16H18FNO2/c1-4-5-7-13(10-12(2)17)11-15-14(16(19)20-3)8-6-9-18-15/h4-10H,11H2,1-3H3/b5-4-,12-10+,13-7+
InChIKeyPPGBDTKNHRMYSX-FSEQSGAZSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate with MolForge

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Related Compounds

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methyl 2-[(3-chloro-5-fluorophenyl)methyl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate (CID 142072254) is methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate is C/C=C\C=C(/C=C(\C)F)Cc1ncccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate?
The InChIKey is PPGBDTKNHRMYSX-FSEQSGAZSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-4-5-7-13(10-12(2)17)11-15-14(16(19)20-3)8-6-9-18-15/h4-10H,11H2,1-3H3/b5-4-,12-10+,13-7+.
What are the key properties of methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate?
methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z,4Z)-2-[(E)-2-fluoroprop-1-enyl]hexa-2,4-dienyl]pyridine-3-carboxylate is sourced from PubChem (CID 142072254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).