methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate

C31H34N2O4 — CID 67563297

IUPACmethyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCCCc1cc(-n2c(C)nc3cccc(C(=O)OC)c32)ccc1-c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N2O4/c1-7-8-12-21-19-22(33-20(2)32-27-16-11-15-26(28(27)33)29(34)36-6)17-18-23(21)24-13-9-10-14-25(24)30(35)37-31(3,4)5/h9-11,13-19H,7-8,12H2,1-6H3
InChIKeyNDQDMSABCXPBEI-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.09
Rot. Bonds7

About methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate

methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate (PubChem CID 67563297) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
PubChem CID67563297
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Namemethyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCCCc1cc(-n2c(C)nc3cccc(C(=O)OC)c32)ccc1-c1ccccc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N2O4/c1-7-8-12-21-19-22(33-20(2)32-27-16-11-15-26(28(27)33)29(34)36-6)17-18-23(21)24-13-9-10-14-25(24)30(35)37-31(3,4)5/h9-11,13-19H,7-8,12H2,1-6H3
InChIKeyNDQDMSABCXPBEI-UHFFFAOYSA-N
XLogP7.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-butyl-4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]methanol
CID 67564107
methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579147
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
CID 54532021
methyl 2-[4-(3-butylquinolin-4-yl)-2-methylphenyl]benzoate
CID 67658453
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
methyl 2-methyl-3-(2-oxoethyl)benzimidazole-4-carboxylate
CID 86672708
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid
CID 67647218
methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
CID 141230121
acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate (CID 67563297) is methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate is CCCCc1cc(-n2c(C)nc3cccc(C(=O)OC)c32)ccc1-c1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The InChIKey is NDQDMSABCXPBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-7-8-12-21-19-22(33-20(2)32-27-16-11-15-26(28(27)33)29(34)36-6)17-18-23(21)24-13-9-10-14-25(24)30(35)37-31(3,4)5/h9-11,13-19H,7-8,12H2,1-6H3.
What are the key properties of methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 67563297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).