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

C21H20N2O4 — CID 10338800

IUPACethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O4/c1-3-27-21(24)20-14(2)22-19(16-7-5-4-6-8-16)13-18(20)15-9-11-17(12-10-15)23(25)26/h4-13,18,22H,3H2,1-2H3
InChIKeyYYVSBISRUIKORF-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.16
Rot. Bonds5

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

ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10338800) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID10338800
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O4/c1-3-27-21(24)20-14(2)22-19(16-7-5-4-6-8-16)13-18(20)15-9-11-17(12-10-15)23(25)26/h4-13,18,22H,3H2,1-2H3
InChIKeyYYVSBISRUIKORF-UHFFFAOYSA-N
XLogP4.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate (CID 10338800) is ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YYVSBISRUIKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-27-21(24)20-14(2)22-19(16-7-5-4-6-8-16)13-18(20)15-9-11-17(12-10-15)23(25)26/h4-13,18,22H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(4-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10338800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).