4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C23H30N2O8 — CID 70407137

IUPAC4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCCOCCCCOc1ccc([N+](=O)[O-])cc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C23H30N2O8/c1-4-5-10-32-11-6-7-12-33-18-9-8-16(25(30)31)13-17(18)21-19(22(26)27)14(2)24-15(3)20(21)23(28)29/h8-9,13,21,24H,4-7,10-12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyKYFBINRBKDUUQF-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.97
Rot. Bonds13

About 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70407137) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70407137
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCCOCCCCOc1ccc([N+](=O)[O-])cc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C23H30N2O8/c1-4-5-10-32-11-6-7-12-33-18-9-8-16(25(30)31)13-17(18)21-19(22(26)27)14(2)24-15(3)20(21)23(28)29/h8-9,13,21,24H,4-7,10-12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyKYFBINRBKDUUQF-UHFFFAOYSA-N
XLogP3.97
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid 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 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70407137) is 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CCCCOCCCCOc1ccc([N+](=O)[O-])cc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O.
What is the InChIKey of 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is KYFBINRBKDUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O8/c1-4-5-10-32-11-6-7-12-33-18-9-8-16(25(30)31)13-17(18)21-19(22(26)27)14(2)24-15(3)20(21)23(28)29/h8-9,13,21,24H,4-7,10-12H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70407137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).