ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate

C20H16Cl2N2O3 — CID 91209659

IUPACethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(c2ccoc2)=C(C(=O)OCC)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-4-27-20(25)17-16(14-6-5-13(21)9-15(14)22)18(23-3)11(2)24-19(17)12-7-8-26-10-12/h5-10,16,18H,4H2,1-2H3
InChIKeyHFGYRKNSYGSYEH-UHFFFAOYSA-N
MW403.27 g/mol
LogP5.41
Rot. Bonds4

About ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate

ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91209659) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91209659
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Nameethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(c2ccoc2)=C(C(=O)OCC)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-4-27-20(25)17-16(14-6-5-13(21)9-15(14)22)18(23-3)11(2)24-19(17)12-7-8-26-10-12/h5-10,16,18H,4H2,1-2H3
InChIKeyHFGYRKNSYGSYEH-UHFFFAOYSA-N
XLogP5.41
TPSA56.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141253640
2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
diethyl 6-(furan-3-yl)-2-methyl-4-[(E)-2-phenylethenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91929477
propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91248982
4-(2,4-dichlorophenyl)-3-isocyano-2-methyl-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 91203133
ethyl 5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 69189763
ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate
CID 1270063
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
ethyl 4-(furan-3-yl)benzoate
CID 86071197
ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135798768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 91209659) is ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(c2ccoc2)=C(C(=O)OCC)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is HFGYRKNSYGSYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-4-27-20(25)17-16(14-6-5-13(21)9-15(14)22)18(23-3)11(2)24-19(17)12-7-8-26-10-12/h5-10,16,18H,4H2,1-2H3.
What are the key properties of ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 403.27 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91209659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).