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

C33H36N4O2 — CID 54204060

IUPAC2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H36N4O2/c1-7-10-29-34-31-21(4)17-25(32-35-30(20(2)3)22(5)36(32)6)18-28(31)37(29)19-23-13-15-24(16-14-23)26-11-8-9-12-27(26)33(38)39/h8-9,11-18,20H,7,10,19H2,1-6H3,(H,38,39)
InChIKeyPRGQWWGTLVQUFJ-UHFFFAOYSA-N
MW520.68 g/mol
LogP7.54
Rot. Bonds8

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

2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54204060) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54204060
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC Name2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H36N4O2/c1-7-10-29-34-31-21(4)17-25(32-35-30(20(2)3)22(5)36(32)6)18-28(31)37(29)19-23-13-15-24(16-14-23)26-11-8-9-12-27(26)33(38)39/h8-9,11-18,20H,7,10,19H2,1-6H3,(H,38,39)
InChIKeyPRGQWWGTLVQUFJ-UHFFFAOYSA-N
XLogP7.54
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
2-[4-[[4-methyl-6-(1-methyl-4,5-diphenylimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57281596
CID 174855480
CID 174855480
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate
CID 67708428
(Z)-but-2-enedioic acid;bis(2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid)
CID 24824101
2-[4-[[4-methyl-6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 58153861
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23359451
2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964728
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54204060) is 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-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-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PRGQWWGTLVQUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-7-10-29-34-31-21(4)17-25(32-35-30(20(2)3)22(5)36(32)6)18-28(31)37(29)19-23-13-15-24(16-14-23)26-11-8-9-12-27(26)33(38)39/h8-9,11-18,20H,7,10,19H2,1-6H3,(H,38,39).
What are the key properties of 2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 520.68 g/mol, XLogP of 7.54, 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-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54204060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).