5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H30N2O7 — CID 46888123

IUPAC5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N2O7/c1-17-23(26(30)35-4)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)36-15-6-5-8-19-11-13-22(34-3)14-12-19/h7,9-14,16,25,28H,5-6,8,15H2,1-4H3
InChIKeyWIRHBSQCWOVAMI-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.58
Rot. Bonds10

About 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46888123) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46888123
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H30N2O7/c1-17-23(26(30)35-4)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)36-15-6-5-8-19-11-13-22(34-3)14-12-19/h7,9-14,16,25,28H,5-6,8,15H2,1-4H3
InChIKeyWIRHBSQCWOVAMI-UHFFFAOYSA-N
XLogP4.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46888123) is 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WIRHBSQCWOVAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-17-23(26(30)35-4)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)36-15-6-5-8-19-11-13-22(34-3)14-12-19/h7,9-14,16,25,28H,5-6,8,15H2,1-4H3.
What are the key properties of 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 494.54 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46888123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).