2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C36H34N4O2 — CID 23356765

IUPAC2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc(-c4ccccc4)c(C)n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H34N4O2/c1-5-11-32-37-33-23(2)20-28(35-38-34(24(3)39(35)4)27-12-7-6-8-13-27)21-31(33)40(32)22-25-16-18-26(19-17-25)29-14-9-10-15-30(29)36(41)42/h6-10,12-21H,5,11,22H2,1-4H3,(H,41,42)
InChIKeyCAOURTFLVLQBOY-UHFFFAOYSA-N
MW554.69 g/mol
LogP8.09
Rot. Bonds8

About 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 23356765) has the molecular formula C36H34N4O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID23356765
Molecular FormulaC36H34N4O2
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC Name2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc(-c4ccccc4)c(C)n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H34N4O2/c1-5-11-32-37-33-23(2)20-28(35-38-34(24(3)39(35)4)27-12-7-6-8-13-27)21-31(33)40(32)22-25-16-18-26(19-17-25)29-14-9-10-15-30(29)36(41)42/h6-10,12-21H,5,11,22H2,1-4H3,(H,41,42)
InChIKeyCAOURTFLVLQBOY-UHFFFAOYSA-N
XLogP8.09
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 23356765) is 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3nc(-c4ccccc4)c(C)n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CAOURTFLVLQBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O2/c1-5-11-32-37-33-23(2)20-28(35-38-34(24(3)39(35)4)27-12-7-6-8-13-27)21-31(33)40(32)22-25-16-18-26(19-17-25)29-14-9-10-15-30(29)36(41)42/h6-10,12-21H,5,11,22H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 554.69 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1,5-dimethyl-4-phenylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 23356765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).