methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate

C24H19BrN2O4 — CID 166067492

IUPACmethyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(-c3cccc(C(=O)OC)c3)nc3c(Br)cccc32)c1
InChIInChI=1S/C24H19BrN2O4/c1-30-23(28)17-8-3-6-15(12-17)14-27-20-11-5-10-19(25)21(20)26-22(27)16-7-4-9-18(13-16)24(29)31-2/h3-13H,14H2,1-2H3
InChIKeyCNNJWSUBRBBKMY-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.09
Rot. Bonds5

About methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate

methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 166067492) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID166067492
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Namemethyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(-c3cccc(C(=O)OC)c3)nc3c(Br)cccc32)c1
InChIInChI=1S/C24H19BrN2O4/c1-30-23(28)17-8-3-6-15(12-17)14-27-20-11-5-10-19(25)21(20)26-22(27)16-7-4-9-18(13-16)24(29)31-2/h3-13H,14H2,1-2H3
InChIKeyCNNJWSUBRBBKMY-UHFFFAOYSA-N
XLogP5.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate
CID 166067413
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
methyl 1-benzyl-5-methoxy-2-phenylbenzimidazole-4-carboxylate
CID 66899503
methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
methyl 3-[[3-(naphthalen-1-ylmethyl)-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 59497289
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate
CID 141206691
methyl 3-[1-cyclohexyl-4-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]benzoate
CID 68696880
methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
CID 176705539
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
CID 67684489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate (CID 166067492) is methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(-c3cccc(C(=O)OC)c3)nc3c(Br)cccc32)c1.
What is the InChIKey of methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is CNNJWSUBRBBKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-30-23(28)17-8-3-6-15(12-17)14-27-20-11-5-10-19(25)21(20)26-22(27)16-7-4-9-18(13-16)24(29)31-2/h3-13H,14H2,1-2H3.
What are the key properties of methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate?
methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 479.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 166067492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).