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

C28H26N4O4 — CID 15017931

IUPAC2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(N3C(=O)NC(C)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H26N4O4/c1-3-6-25-30-23-14-13-20(32-26(33)17(2)29-28(32)36)15-24(23)31(25)16-18-9-11-19(12-10-18)21-7-4-5-8-22(21)27(34)35/h4-5,7-15,17H,3,6,16H2,1-2H3,(H,29,36)(H,34,35)
InChIKeyFXWZSXLCOFJDFA-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.85
Rot. Bonds7

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

2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15017931) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15017931
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(N3C(=O)NC(C)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H26N4O4/c1-3-6-25-30-23-14-13-20(32-26(33)17(2)29-28(32)36)15-24(23)31(25)16-18-9-11-19(12-10-18)21-7-4-5-8-22(21)27(34)35/h4-5,7-15,17H,3,6,16H2,1-2H3,(H,29,36)(H,34,35)
InChIKeyFXWZSXLCOFJDFA-UHFFFAOYSA-N
XLogP4.85
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017932
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102920
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54390994
tert-butyl 2-[4-[[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 151635163
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19102840
2-[4-[[6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017914
2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102909
2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19822335
[2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15017931) is 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2ccc(N3C(=O)NC(C)C3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FXWZSXLCOFJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-3-6-25-30-23-14-13-20(32-26(33)17(2)29-28(32)36)15-24(23)31(25)16-18-9-11-19(12-10-18)21-7-4-5-8-22(21)27(34)35/h4-5,7-15,17H,3,6,16H2,1-2H3,(H,29,36)(H,34,35).
What are the key properties of 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15017931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).