2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H36N2O4 — CID 90377383

IUPAC2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3[nH]c(=O)n(C)c3c2C(OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C31H36N2O4/c1-16-10-12-21(14-18(16)3)23-20(5)24(22-13-11-17(2)19(4)15-22)26-27(33(9)30(36)32-26)25(23)28(29(34)35)37-31(6,7)8/h10-15,28H,1-9H3,(H,32,36)(H,34,35)
InChIKeyFIQBTOVLBSDXQO-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.68
Rot. Bonds5

About 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377383) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377383
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3[nH]c(=O)n(C)c3c2C(OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C31H36N2O4/c1-16-10-12-21(14-18(16)3)23-20(5)24(22-13-11-17(2)19(4)15-22)26-27(33(9)30(36)32-26)25(23)28(29(34)35)37-31(6,7)8/h10-15,28H,1-9H3,(H,32,36)(H,34,35)
InChIKeyFIQBTOVLBSDXQO-UHFFFAOYSA-N
XLogP6.68
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377383) is 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3[nH]c(=O)n(C)c3c2C(OC(C)(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FIQBTOVLBSDXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-16-10-12-21(14-18(16)3)23-20(5)24(22-13-11-17(2)19(4)15-22)26-27(33(9)30(36)32-26)25(23)28(29(34)35)37-31(6,7)8/h10-15,28H,1-9H3,(H,32,36)(H,34,35).
What are the key properties of 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).