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

C21H27N3O5 — CID 129011844

IUPACmethyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O5/c1-5-6-12-29-22-11-10-18-14(2)23-15(3)19(21(25)28-4)20(18)16-8-7-9-17(13-16)24(26)27/h7-9,11,13,18,20H,5-6,10,12H2,1-4H3/b22-11+
InChIKeyNEIPIPPBCDNKHT-SSDVNMTOSA-N
MW401.46 g/mol
LogP4.41
Rot. Bonds9

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

methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 129011844) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID129011844
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O5/c1-5-6-12-29-22-11-10-18-14(2)23-15(3)19(21(25)28-4)20(18)16-8-7-9-17(13-16)24(26)27/h7-9,11,13,18,20H,5-6,10,12H2,1-4H3/b22-11+
InChIKeyNEIPIPPBCDNKHT-SSDVNMTOSA-N
XLogP4.41
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.41
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': '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-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate (CID 129011844) is methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is CCCCO/N=C/CC1C(C)=NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is NEIPIPPBCDNKHT-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-6-12-29-22-11-10-18-14(2)23-15(3)19(21(25)28-4)20(18)16-8-7-9-17(13-16)24(26)27/h7-9,11,13,18,20H,5-6,10,12H2,1-4H3/b22-11+.
What are the key properties of methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-2-butoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 129011844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).