methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate

C14H16FNO2 — CID 123707721

IUPACmethyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate
SMILESC=C(C)/C=N/C(=C)C(=C)C=C(F)C(=C)C(=O)OC
InChIInChI=1S/C14H16FNO2/c1-9(2)8-16-12(5)10(3)7-13(15)11(4)14(17)18-6/h7-8H,1,3-5H2,2,6H3/b13-7?,16-8+
InChIKeyBOGBTMTZPDBYJU-GVTZZKNWSA-N
MW249.28 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate

methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate (PubChem CID 123707721) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate
PubChem CID123707721
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Namemethyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate
SMILESC=C(C)/C=N/C(=C)C(=C)C=C(F)C(=C)C(=O)OC
InChIInChI=1S/C14H16FNO2/c1-9(2)8-16-12(5)10(3)7-13(15)11(4)14(17)18-6/h7-8H,1,3-5H2,2,6H3/b13-7?,16-8+
InChIKeyBOGBTMTZPDBYJU-GVTZZKNWSA-N
XLogP3.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl 2-[(Z)-[(2Z)-5-chloro-2-(1-fluoroethylidene)-3-pyridinylidene]methyl]prop-2-enoate
CID 156300785
methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate
CID 123211409
Methyl 5,6-di(ethylidene)pyridine-3-carboxylate
CID 123728530
ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
CID 142929711
Ethane;methyl cyclohepta[b]pyridine-7-carboxylate
CID 142929731
ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
CID 142929712
Methyl cyclohepta[b]pyridine-7-carboxylate
CID 142929732

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate?
The IUPAC name of methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate (CID 123707721) is methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate.
What is the SMILES notation for methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate?
The canonical SMILES for methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate is C=C(C)/C=N/C(=C)C(=C)C=C(F)C(=C)C(=O)OC.
What is the InChIKey of methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate?
The InChIKey is BOGBTMTZPDBYJU-GVTZZKNWSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9(2)8-16-12(5)10(3)7-13(15)11(4)14(17)18-6/h7-8H,1,3-5H2,2,6H3/b13-7?,16-8+.
What are the key properties of methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate?
methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate has a molecular weight of 249.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate is sourced from PubChem (CID 123707721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).