ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid

C38H46N2O2 — CID 142198328

IUPACethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCCC(CC)n1c(-c2cccc(CC)c2)nc2cc(C(=O)O)ccc21.CCc1ccccc1.CCc1ccccc1
InChIInChI=1S/C22H26N2O2.2C8H10/c1-4-8-18(6-3)24-20-12-11-17(22(25)26)14-19(20)23-21(24)16-10-7-9-15(5-2)13-16;2*1-2-8-6-4-3-5-7-8/h7,9-14,18H,4-6,8H2,1-3H3,(H,25,26);2*3-7H,2H2,1H3
InChIKeyGVRJIWMGMWTBKV-UHFFFAOYSA-N
MW562.80 g/mol
LogP10.21
Rot. Bonds9

About ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid

ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid (PubChem CID 142198328) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Nameethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid
PubChem CID142198328
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC Nameethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCCC(CC)n1c(-c2cccc(CC)c2)nc2cc(C(=O)O)ccc21.CCc1ccccc1.CCc1ccccc1
InChIInChI=1S/C22H26N2O2.2C8H10/c1-4-8-18(6-3)24-20-12-11-17(22(25)26)14-19(20)23-21(24)16-10-7-9-15(5-2)13-16;2*1-2-8-6-4-3-5-7-8/h7,9-14,18H,4-6,8H2,1-3H3,(H,25,26);2*3-7H,2H2,1H3
InChIKeyGVRJIWMGMWTBKV-UHFFFAOYSA-N
XLogP10.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid (CID 142198328) is ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid is CCCC(CC)n1c(-c2cccc(CC)c2)nc2cc(C(=O)O)ccc21.CCc1ccccc1.CCc1ccccc1.
What is the InChIKey of ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The InChIKey is GVRJIWMGMWTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.2C8H10/c1-4-8-18(6-3)24-20-12-11-17(22(25)26)14-19(20)23-21(24)16-10-7-9-15(5-2)13-16;2*1-2-8-6-4-3-5-7-8/h7,9-14,18H,4-6,8H2,1-3H3,(H,25,26);2*3-7H,2H2,1H3.
What are the key properties of ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid has a molecular weight of 562.80 g/mol, XLogP of 10.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 142198328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).