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

C21H27N3O6 — CID 129011845

IUPACmethyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O6/c1-5-29-11-12-30-22-10-9-18-14(2)23-15(3)19(21(25)28-4)20(18)16-7-6-8-17(13-16)24(26)27/h6-8,10,13,18,20H,5,9,11-12H2,1-4H3/b22-10+
InChIKeyQSIRBKYULLIFGR-LSHDLFTRSA-N
MW417.46 g/mol
LogP3.65
Rot. Bonds10

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

methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011845) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID129011845
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Namemethyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O6/c1-5-29-11-12-30-22-10-9-18-14(2)23-15(3)19(21(25)28-4)20(18)16-7-6-8-17(13-16)24(26)27/h6-8,10,13,18,20H,5,9,11-12H2,1-4H3/b22-10+
InChIKeyQSIRBKYULLIFGR-LSHDLFTRSA-N
XLogP3.65
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 129011845) is methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is CCOCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QSIRBKYULLIFGR-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-5-29-11-12-30-22-10-9-18-14(2)23-15(3)19(21(25)28-4)20(18)16-7-6-8-17(13-16)24(26)27/h6-8,10,13,18,20H,5,9,11-12H2,1-4H3/b22-10+.
What are the key properties of methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-2-(2-ethoxyethoxyimino)ethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).