2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C30H32N2O4 — CID 15069196

IUPAC2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCCCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H32N2O4/c1-5-6-11-27-31-25-18-22(28(33)34)16-17-26(25)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)29(35)36-30(2,3)4/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,33,34)
InChIKeyGGYJFMTUDSLIPB-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.75
Rot. Bonds8

About 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid

2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 15069196) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID15069196
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCCCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H32N2O4/c1-5-6-11-27-31-25-18-22(28(33)34)16-17-26(25)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)29(35)36-30(2,3)4/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,33,34)
InChIKeyGGYJFMTUDSLIPB-UHFFFAOYSA-N
XLogP6.75
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
CID 67572277
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-butyl-6-(3,3-dimethylpiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661949
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181505
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10323602

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 15069196) is 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid is CCCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GGYJFMTUDSLIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-5-6-11-27-31-25-18-22(28(33)34)16-17-26(25)32(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)29(35)36-30(2,3)4/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,33,34).
What are the key properties of 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 15069196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).