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

C20H23N3O5 — CID 129011846

IUPACmethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate
SMILESC=CCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-5-11-28-21-10-9-17-13(2)22-14(3)18(20(24)27-4)19(17)15-7-6-8-16(12-15)23(25)26/h5-8,10,12,17,19H,1,9,11H2,2-4H3/b21-10+
InChIKeyXQEPCCGFBGKBLS-UFFVCSGVSA-N
MW385.42 g/mol
LogP3.79
Rot. Bonds8

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

methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011846) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID129011846
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate
SMILESC=CCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-5-11-28-21-10-9-17-13(2)22-14(3)18(20(24)27-4)19(17)15-7-6-8-16(12-15)23(25)26/h5-8,10,12,17,19H,1,9,11H2,2-4H3/b21-10+
InChIKeyXQEPCCGFBGKBLS-UFFVCSGVSA-N
XLogP3.79
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate (CID 129011846) is methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate is C=CCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XQEPCCGFBGKBLS-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-5-11-28-21-10-9-17-13(2)22-14(3)18(20(24)27-4)19(17)15-7-6-8-16(12-15)23(25)26/h5-8,10,12,17,19H,1,9,11H2,2-4H3/b21-10+.
What are the key properties of methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate?
methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-prop-2-enoxyiminoethyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).