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

C22H29N3O7 — CID 129011850

IUPACmethyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-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)OC
InChIInChI=1S/C22H29N3O7/c1-6-31-10-11-32-24-19(29-4)13-18-14(2)23-15(3)20(22(26)30-5)21(18)16-8-7-9-17(12-16)25(27)28/h7-9,12,18,21H,6,10-11,13H2,1-5H3/b24-19-
InChIKeyJXJOMQKMPPMIJF-CLCOLTQESA-N
MW447.49 g/mol
LogP3.62
Rot. Bonds10

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

methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011850) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID129011850
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Namemethyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-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)OC
InChIInChI=1S/C22H29N3O7/c1-6-31-10-11-32-24-19(29-4)13-18-14(2)23-15(3)20(22(26)30-5)21(18)16-8-7-9-17(12-16)25(27)28/h7-9,12,18,21H,6,10-11,13H2,1-5H3/b24-19-
InChIKeyJXJOMQKMPPMIJF-CLCOLTQESA-N
XLogP3.62
TPSA121.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 129011850) is methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-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)OC.
What is the InChIKey of methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is JXJOMQKMPPMIJF-CLCOLTQESA-N. The full InChI is InChI=1S/C22H29N3O7/c1-6-31-10-11-32-24-19(29-4)13-18-14(2)23-15(3)20(22(26)30-5)21(18)16-8-7-9-17(12-16)25(27)28/h7-9,12,18,21H,6,10-11,13H2,1-5H3/b24-19-.
What are the key properties of methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2Z)-2-(2-ethoxyethoxyimino)-2-methoxyethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).