methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

C19H23N3O5 — CID 129011840

IUPACmethyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21-13(3)17(19(23)26-4)18(16)14-7-6-8-15(11-14)22(24)25/h6-8,10-11,16,18H,5,9H2,1-4H3/b20-10+
InChIKeyCSQRAZYHJBVYEJ-KEBDBYFISA-N
MW373.41 g/mol
LogP3.63
Rot. Bonds7

About methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate

methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011840) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID129011840
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21-13(3)17(19(23)26-4)18(16)14-7-6-8-15(11-14)22(24)25/h6-8,10-11,16,18H,5,9H2,1-4H3/b20-10+
InChIKeyCSQRAZYHJBVYEJ-KEBDBYFISA-N
XLogP3.63
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 129011840) is methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is CCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is CSQRAZYHJBVYEJ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21-13(3)17(19(23)26-4)18(16)14-7-6-8-15(11-14)22(24)25/h6-8,10-11,16,18H,5,9H2,1-4H3/b20-10+.
What are the key properties of methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-2-ethoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).