2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid

C28H28N2O4 — CID 67878319

IUPAC2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2)c(CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C28H28N2O4/c1-3-8-25-29-26-18(2)9-7-12-24(26)30(25)17-19-13-14-22(20-10-5-4-6-11-20)21(15-19)16-23(27(31)32)28(33)34/h4-7,9-15,23H,3,8,16-17H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyIAODIDOJQJIZFD-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.34
Rot. Bonds9

About 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid

2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid (PubChem CID 67878319) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid
PubChem CID67878319
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2)c(CC(C(=O)O)C(=O)O)c1
InChIInChI=1S/C28H28N2O4/c1-3-8-25-29-26-18(2)9-7-12-24(26)30(25)17-19-13-14-22(20-10-5-4-6-11-20)21(15-19)16-23(27(31)32)28(33)34/h4-7,9-15,23H,3,8,16-17H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyIAODIDOJQJIZFD-UHFFFAOYSA-N
XLogP5.34
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-cyclopropyl-5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetic acid
CID 19378903
(2E)-2-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
CID 69015807
1-[(4-phenylphenyl)methyl]-2-propylbenzimidazole-4-carbaldehyde
CID 140992531
2-[4-[[4-methyl-6-(4-methyl-1H-benzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 66973733
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 67921412
N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline
CID 22407333
2-[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-pyridinyl]benzonitrile
CID 19383099
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
2-[[6-[[formyl(hydroxy)amino]-[1-(4-methylphenyl)propan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-6-phenylbenzoic acid
CID 87550281
(NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine
CID 86656743
4-methyl-2-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]benzimidazole
CID 19383087

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid (CID 67878319) is 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid is CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2)c(CC(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid?
The InChIKey is IAODIDOJQJIZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-3-8-25-29-26-18(2)9-7-12-24(26)30(25)17-19-13-14-22(20-10-5-4-6-11-20)21(15-19)16-23(27(31)32)28(33)34/h4-7,9-15,23H,3,8,16-17H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid?
2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid has a molecular weight of 456.54 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid is sourced from PubChem (CID 67878319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).