1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

C29H28N4O6 — CID 67842800

IUPAC1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC=Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C29H28N4O6/c1-19-25(28(34)35)27(23-7-5-8-24(16-23)33(38)39)26(29(36)37)20(2)32(19)14-4-3-6-21-9-11-22(12-10-21)17-31-15-13-30-18-31/h3,5-13,15-16,18,27H,4,14,17H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyUGADPHAIVORGEQ-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.06
Rot. Bonds10

About 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 67842800) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID67842800
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC Name1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC=Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C29H28N4O6/c1-19-25(28(34)35)27(23-7-5-8-24(16-23)33(38)39)26(29(36)37)20(2)32(19)14-4-3-6-21-9-11-22(12-10-21)17-31-15-13-30-18-31/h3,5-13,15-16,18,27H,4,14,17H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyUGADPHAIVORGEQ-UHFFFAOYSA-N
XLogP5.06
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 67842800) is 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC=Cc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is UGADPHAIVORGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-19-25(28(34)35)27(23-7-5-8-24(16-23)33(38)39)26(29(36)37)20(2)32(19)14-4-3-6-21-9-11-22(12-10-21)17-31-15-13-30-18-31/h3,5-13,15-16,18,27H,4,14,17H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?
1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67842800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).