ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate

C17H21F2NO2 — CID 145225538

IUPACethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate
SMILESC=C1CC(C(=O)OC)=CN(Cc2ccc(F)c(F)c2)C1.CC
InChIInChI=1S/C15H15F2NO2.C2H6/c1-10-5-12(15(19)20-2)9-18(7-10)8-11-3-4-13(16)14(17)6-11;1-2/h3-4,6,9H,1,5,7-8H2,2H3;1-2H3
InChIKeyKJVGZEMXBOEYET-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.81
Rot. Bonds3

About ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate

ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate (PubChem CID 145225538) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate
PubChem CID145225538
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nameethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate
SMILESC=C1CC(C(=O)OC)=CN(Cc2ccc(F)c(F)c2)C1.CC
InChIInChI=1S/C15H15F2NO2.C2H6/c1-10-5-12(15(19)20-2)9-18(7-10)8-11-3-4-13(16)14(17)6-11;1-2/h3-4,6,9H,1,5,7-8H2,2H3;1-2H3
InChIKeyKJVGZEMXBOEYET-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(3,4-difluorophenyl)methyl]-4,5-dihydro-1,3-diazepine-6-carboxylate
CID 146948861
methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 70929032
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate
CID 139512431
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 2-[1-[(3,4-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838120

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate (CID 145225538) is ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate is C=C1CC(C(=O)OC)=CN(Cc2ccc(F)c(F)c2)C1.CC.
What is the InChIKey of ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate?
The InChIKey is KJVGZEMXBOEYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2.C2H6/c1-10-5-12(15(19)20-2)9-18(7-10)8-11-3-4-13(16)14(17)6-11;1-2/h3-4,6,9H,1,5,7-8H2,2H3;1-2H3.
What are the key properties of ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate?
ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 145225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).