methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate

C28H21ClN2O3 — CID 172633091

IUPACmethyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(-c4ccccc4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C28H21ClN2O3/c1-34-27(32)22-9-5-6-19(16-22)18-30-25-15-12-23(29)17-26(25)31(28(30)33)24-13-10-21(11-14-24)20-7-3-2-4-8-20/h2-17H,18H2,1H3
InChIKeyANHHDEURXJAOAQ-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.95
Rot. Bonds5

About methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate

methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 172633091) has the molecular formula C28H21ClN2O3 and a molecular weight of 468.94 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID172633091
Molecular FormulaC28H21ClN2O3
Molecular Weight468.94 g/mol
Exact Mass468.12
IUPAC Namemethyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(-c4ccccc4)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C28H21ClN2O3/c1-34-27(32)22-9-5-6-19(16-22)18-30-25-15-12-23(29)17-26(25)31(28(30)33)24-13-10-21(11-14-24)20-7-3-2-4-8-20/h2-17H,18H2,1H3
InChIKeyANHHDEURXJAOAQ-UHFFFAOYSA-N
XLogP5.95
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
methyl 3-[[5-chloro-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632897
methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
CID 172632998
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633007
methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
CID 132536891
methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate (CID 172633091) is methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(-c4ccccc4)cc3)c3cc(Cl)ccc32)c1.
What is the InChIKey of methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is ANHHDEURXJAOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O3/c1-34-27(32)22-9-5-6-19(16-22)18-30-25-15-12-23(29)17-26(25)31(28(30)33)24-13-10-21(11-14-24)20-7-3-2-4-8-20/h2-17H,18H2,1H3.
What are the key properties of methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate?
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 468.94 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 172633091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).