ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

C21H19Cl2NO2 — CID 90656513

IUPACethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO2/c1-3-26-21(25)20-13(2)24-19(15-6-10-17(23)11-7-15)12-18(20)14-4-8-16(22)9-5-14/h4-12,18,24H,3H2,1-2H3
InChIKeyZJGPVZDOIBRGFP-UHFFFAOYSA-N
MW388.29 g/mol
LogP5.56
Rot. Bonds4

About ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 90656513) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID90656513
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Nameethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO2/c1-3-26-21(25)20-13(2)24-19(15-6-10-17(23)11-7-15)12-18(20)14-4-8-16(22)9-5-14/h4-12,18,24H,3H2,1-2H3
InChIKeyZJGPVZDOIBRGFP-UHFFFAOYSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 90656513) is ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZJGPVZDOIBRGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c1-3-26-21(25)20-13(2)24-19(15-6-10-17(23)11-7-15)12-18(20)14-4-8-16(22)9-5-14/h4-12,18,24H,3H2,1-2H3.
What are the key properties of ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 388.29 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90656513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).