[1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

C28H28N4O6 — CID 127034643

IUPAC[1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1
InChIInChI=1S/C28H28N4O6/c1-28(2,3)26(35)38-22-13-14-24-23(17-22)29-27(30-25(34)19-7-4-8-21(16-19)32(36)37)31(24)20-11-9-18(10-12-20)6-5-15-33/h4,7-14,16-17,33H,5-6,15H2,1-3H3,(H,29,30,34)
InChIKeyRGJUJSDOHVLJHD-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.06
Rot. Bonds8

About [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

[1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 127034643) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
PubChem CID127034643
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name[1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1
InChIInChI=1S/C28H28N4O6/c1-28(2,3)26(35)38-22-13-14-24-23(17-22)29-27(30-25(34)19-7-4-8-21(16-19)32(36)37)31(24)20-11-9-18(10-12-20)6-5-15-33/h4,7-14,16-17,33H,5-6,15H2,1-3H3,(H,29,30,34)
InChIKeyRGJUJSDOHVLJHD-UHFFFAOYSA-N
XLogP5.06
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate 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 [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate (CID 127034643) is [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1.
What is the InChIKey of [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is RGJUJSDOHVLJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-28(2,3)26(35)38-22-13-14-24-23(17-22)29-27(30-25(34)19-7-4-8-21(16-19)32(36)37)31(24)20-11-9-18(10-12-20)6-5-15-33/h4,7-14,16-17,33H,5-6,15H2,1-3H3,(H,29,30,34).
What are the key properties of [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate?
[1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 516.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-hydroxypropyl)phenyl]-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 127034643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).