2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole

C23H21N3O3 — CID 138403065

IUPAC2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole
SMILESCc1nc2ccccc2n1CC(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H21N3O3/c1-17-24-21-9-5-6-10-22(21)25(17)15-23(19-7-3-2-4-8-19)29-16-18-11-13-20(14-12-18)26(27)28/h2-14,23H,15-16H2,1H3
InChIKeyLERCKJOLFUGUPN-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.21
Rot. Bonds7

About 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole

2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole (PubChem CID 138403065) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole
PubChem CID138403065
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole
SMILESCc1nc2ccccc2n1CC(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H21N3O3/c1-17-24-21-9-5-6-10-22(21)25(17)15-23(19-7-3-2-4-8-19)29-16-18-11-13-20(14-12-18)26(27)28/h2-14,23H,15-16H2,1H3
InChIKeyLERCKJOLFUGUPN-UHFFFAOYSA-N
XLogP5.21
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole?
The IUPAC name of 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole (CID 138403065) is 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole is Cc1nc2ccccc2n1CC(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole?
The InChIKey is LERCKJOLFUGUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-17-24-21-9-5-6-10-22(21)25(17)15-23(19-7-3-2-4-8-19)29-16-18-11-13-20(14-12-18)26(27)28/h2-14,23H,15-16H2,1H3.
What are the key properties of 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole?
2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole has a molecular weight of 387.44 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(4-nitrophenyl)methoxy]-2-phenylethyl]benzimidazole is sourced from PubChem (CID 138403065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).