3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

C27H22N4O3 — CID 67722199

IUPAC3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCc1nc2ccc(-c3ccc(=O)[nH]n3)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C27H22N4O3/c1-3-24-28-21-11-9-18(20-12-14-25(32)30-29-20)15-23(21)31(24)22-13-10-19(17-7-5-4-6-8-17)26(16(22)2)27(33)34/h4-15H,3H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyWMOWWMZSFYRHEA-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.01
Rot. Bonds5

About 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (PubChem CID 67722199) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.

Molecular Properties

Compound Name3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
PubChem CID67722199
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCc1nc2ccc(-c3ccc(=O)[nH]n3)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C27H22N4O3/c1-3-24-28-21-11-9-18(20-12-14-25(32)30-29-20)15-23(21)31(24)22-13-10-19(17-7-5-4-6-8-17)26(16(22)2)27(33)34/h4-15H,3H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyWMOWWMZSFYRHEA-UHFFFAOYSA-N
XLogP5.01
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The IUPAC name of 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (CID 67722199) is 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.
What is the SMILES notation for 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The canonical SMILES for 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is CCc1nc2ccc(-c3ccc(=O)[nH]n3)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The InChIKey is WMOWWMZSFYRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-3-24-28-21-11-9-18(20-12-14-25(32)30-29-20)15-23(21)31(24)22-13-10-19(17-7-5-4-6-8-17)26(16(22)2)27(33)34/h4-15H,3H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid has a molecular weight of 450.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is sourced from PubChem (CID 67722199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).