2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate

C26H26ClN3O4 — CID 57310169

IUPAC2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(C(=O)NCCOc2ccccc2)C(c2cccc(Cl)c2)C1C(=O)OCCC#N
InChIInChI=1S/C26H26ClN3O4/c1-17-22(25(31)29-13-15-33-21-10-4-3-5-11-21)24(19-8-6-9-20(27)16-19)23(18(2)30-17)26(32)34-14-7-12-28/h3-6,8-11,16,23-24H,7,13-15H2,1-2H3,(H,29,31)
InChIKeyDPZLHWPZACUATP-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.44
Rot. Bonds9

About 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate

2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 57310169) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID57310169
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(C(=O)NCCOc2ccccc2)C(c2cccc(Cl)c2)C1C(=O)OCCC#N
InChIInChI=1S/C26H26ClN3O4/c1-17-22(25(31)29-13-15-33-21-10-4-3-5-11-21)24(19-8-6-9-20(27)16-19)23(18(2)30-17)26(32)34-14-7-12-28/h3-6,8-11,16,23-24H,7,13-15H2,1-2H3,(H,29,31)
InChIKeyDPZLHWPZACUATP-UHFFFAOYSA-N
XLogP4.44
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate (CID 57310169) is 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate is CC1=NC(C)=C(C(=O)NCCOc2ccccc2)C(c2cccc(Cl)c2)C1C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is DPZLHWPZACUATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-17-22(25(31)29-13-15-33-21-10-4-3-5-11-21)24(19-8-6-9-20(27)16-19)23(18(2)30-17)26(32)34-14-7-12-28/h3-6,8-11,16,23-24H,7,13-15H2,1-2H3,(H,29,31).
What are the key properties of 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 479.96 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 57310169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).