6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole

C28H24ClN2O3P — CID 58482537

IUPAC6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole
SMILESCCOP(C)(=O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C28H24ClN2O3P/c1-3-33-35(2,32)23-11-7-10-22(16-23)34-28-30-26-17-24(25(29)18-27(26)31-28)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,30,31)
InChIKeyVMTHGVICOJGLGS-UHFFFAOYSA-N
MW502.94 g/mol
LogP7.91
Rot. Bonds7

About 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole

6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole (PubChem CID 58482537) has the molecular formula C28H24ClN2O3P and a molecular weight of 502.94 g/mol. Its IUPAC name is 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole
PubChem CID58482537
Molecular FormulaC28H24ClN2O3P
Molecular Weight502.94 g/mol
Exact Mass502.12
IUPAC Name6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole
SMILESCCOP(C)(=O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C28H24ClN2O3P/c1-3-33-35(2,32)23-11-7-10-22(16-23)34-28-30-26-17-24(25(29)18-27(26)31-28)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,30,31)
InChIKeyVMTHGVICOJGLGS-UHFFFAOYSA-N
XLogP7.91
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole (CID 58482537) is 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole is CCOP(C)(=O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1.
What is the InChIKey of 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole?
The InChIKey is VMTHGVICOJGLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN2O3P/c1-3-33-35(2,32)23-11-7-10-22(16-23)34-28-30-26-17-24(25(29)18-27(26)31-28)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,30,31).
What are the key properties of 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole?
6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole has a molecular weight of 502.94 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-[ethoxy(methyl)phosphoryl]phenoxy]-5-(4-phenylphenyl)-1H-benzimidazole is sourced from PubChem (CID 58482537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).