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

C21H20ClNO2 — CID 90656512

IUPACethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-3-25-21(24)20-14(2)23-19(16-9-11-17(22)12-10-16)13-18(20)15-7-5-4-6-8-15/h4-13,18,23H,3H2,1-2H3
InChIKeyBWRLTXMPYHAFDY-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.91
Rot. Bonds4

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

ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 90656512) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID90656512
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Nameethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-3-25-21(24)20-14(2)23-19(16-9-11-17(22)12-10-16)13-18(20)15-7-5-4-6-8-15/h4-13,18,23H,3H2,1-2H3
InChIKeyBWRLTXMPYHAFDY-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 90656512) is ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=CC1c1ccccc1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BWRLTXMPYHAFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-3-25-21(24)20-14(2)23-19(16-9-11-17(22)12-10-16)13-18(20)15-7-5-4-6-8-15/h4-13,18,23H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90656512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).