4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid

C19H18BrF3N2O7 — CID 57250203

IUPAC4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C(F)(F)F)=C(C(=O)O)C(c2cc([N+](=O)[O-])ccc2OCCCCBr)C1C(=O)O
InChIInChI=1S/C19H18BrF3N2O7/c1-9-13(17(26)27)14(15(18(28)29)16(24-9)19(21,22)23)11-8-10(25(30)31)4-5-12(11)32-7-3-2-6-20/h4-5,8,13-14H,2-3,6-7H2,1H3,(H,26,27)(H,28,29)
InChIKeyJXVDWPJVPFGPBJ-UHFFFAOYSA-N
MW523.26 g/mol
LogP4.31
Rot. Bonds9

About 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 57250203) has the molecular formula C19H18BrF3N2O7 and a molecular weight of 523.26 g/mol. Its IUPAC name is 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID57250203
Molecular FormulaC19H18BrF3N2O7
Molecular Weight523.26 g/mol
Exact Mass522.02
IUPAC Name4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C(F)(F)F)=C(C(=O)O)C(c2cc([N+](=O)[O-])ccc2OCCCCBr)C1C(=O)O
InChIInChI=1S/C19H18BrF3N2O7/c1-9-13(17(26)27)14(15(18(28)29)16(24-9)19(21,22)23)11-8-10(25(30)31)4-5-12(11)32-7-3-2-6-20/h4-5,8,13-14H,2-3,6-7H2,1H3,(H,26,27)(H,28,29)
InChIKeyJXVDWPJVPFGPBJ-UHFFFAOYSA-N
XLogP4.31
TPSA139.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-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-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 57250203) is 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C(F)(F)F)=C(C(=O)O)C(c2cc([N+](=O)[O-])ccc2OCCCCBr)C1C(=O)O.
What is the InChIKey of 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is JXVDWPJVPFGPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O7/c1-9-13(17(26)27)14(15(18(28)29)16(24-9)19(21,22)23)11-8-10(25(30)31)4-5-12(11)32-7-3-2-6-20/h4-5,8,13-14H,2-3,6-7H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 523.26 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57250203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).