methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate

C27H22N2O3 — CID 59497289

IUPACmethyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(Cc3cccc4ccccc34)c3ccccc32)c1
InChIInChI=1S/C27H22N2O3/c1-32-26(30)21-11-6-8-19(16-21)17-28-24-14-4-5-15-25(24)29(27(28)31)18-22-12-7-10-20-9-2-3-13-23(20)22/h2-16H,17-18H2,1H3
InChIKeyKPHCTZAJGZFDET-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.84
Rot. Bonds5

About methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate

methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 59497289) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID59497289
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Namemethyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(Cc3cccc4ccccc34)c3ccccc32)c1
InChIInChI=1S/C27H22N2O3/c1-32-26(30)21-11-6-8-19(16-21)17-28-24-14-4-5-15-25(24)29(27(28)31)18-22-12-7-10-20-9-2-3-13-23(20)22/h2-16H,17-18H2,1H3
InChIKeyKPHCTZAJGZFDET-UHFFFAOYSA-N
XLogP4.84
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3-(naphthalen-1-ylmethyl)-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-phenylindol-1-yl)methyl]benzoate
CID 67684782
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
methyl 3-[[5-chloro-2-oxo-3-(4-propylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172632792
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492
methyl 3-[[5-chloro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 172632917
methyl 3-[[5-chloro-2-oxo-3-(1-propan-2-ylpyrazol-4-yl)benzimidazol-1-yl]methyl]benzoate
CID 172632998
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
CID 67684489
methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 59497289) is methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(=O)n(Cc3cccc4ccccc34)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is KPHCTZAJGZFDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-32-26(30)21-11-6-8-19(16-21)17-28-24-14-4-5-15-25(24)29(27(28)31)18-22-12-7-10-20-9-2-3-13-23(20)22/h2-16H,17-18H2,1H3.
What are the key properties of methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate?
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 59497289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).