methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

C25H23ClN2O4 — CID 172632917

IUPACmethyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(C(C)(C)O)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H23ClN2O4/c1-25(2,31)18-7-10-20(11-8-18)28-22-14-19(26)9-12-21(22)27(24(28)30)15-16-5-4-6-17(13-16)23(29)32-3/h4-14,31H,15H2,1-3H3
InChIKeyYQWUJBIJJUHEPZ-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.51
Rot. Bonds5

About methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 172632917) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID172632917
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Namemethyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(C(C)(C)O)cc3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H23ClN2O4/c1-25(2,31)18-7-10-20(11-8-18)28-22-14-19(26)9-12-21(22)27(24(28)30)15-16-5-4-6-17(13-16)23(29)32-3/h4-14,31H,15H2,1-3H3
InChIKeyYQWUJBIJJUHEPZ-UHFFFAOYSA-N
XLogP4.51
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
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
3-[[5-chloro-2-oxo-3-(4-propan-2-yloxyphenyl)benzimidazol-1-yl]methyl]benzoic acid
CID 172633038
methyl 3-[2-[5-chloro-3-[4-(3-hydroxyazetidin-1-yl)phenyl]-2-oxobenzimidazol-1-yl]propan-2-yl]benzoate
CID 172632942
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
3-[[5-chloro-3-[1-(cyclobutylmethyl)pyrazol-4-yl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
CID 172633007
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 172632978
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-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 172632917) is methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(C(C)(C)O)cc3)c3cc(Cl)ccc32)c1.
What is the InChIKey of methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is YQWUJBIJJUHEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-25(2,31)18-7-10-20(11-8-18)28-22-14-19(26)9-12-21(22)27(24(28)30)15-16-5-4-6-17(13-16)23(29)32-3/h4-14,31H,15H2,1-3H3.
What are the key properties of methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 450.92 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 172632917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).