2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid

C26H25N3O4 — CID 66965700

IUPAC2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H25N3O4/c1-14-5-7-19(9-15(14)2)27-26(32)18-6-8-21-22(12-18)29-25(28-21)24-16(3)10-20(11-17(24)4)33-13-23(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeySNTCIFKVANLNAU-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid

2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 66965700) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
PubChem CID66965700
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H25N3O4/c1-14-5-7-19(9-15(14)2)27-26(32)18-6-8-21-22(12-18)29-25(28-21)24-16(3)10-20(11-17(24)4)33-13-23(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeySNTCIFKVANLNAU-UHFFFAOYSA-N
XLogP5.18
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid (CID 66965700) is 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid is Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is SNTCIFKVANLNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-14-5-7-19(9-15(14)2)27-26(32)18-6-8-21-22(12-18)29-25(28-21)24-16(3)10-20(11-17(24)4)33-13-23(30)31/h5-12H,13H2,1-4H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid?
2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 66965700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).