2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid

C17H14N2O4 — CID 94748671

IUPAC2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
SMILESCc1cccc(-c2nc3cc4c(cc3n2CC(=O)O)OCO4)c1
InChIInChI=1S/C17H14N2O4/c1-10-3-2-4-11(5-10)17-18-12-6-14-15(23-9-22-14)7-13(12)19(17)8-16(20)21/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyZKINTKTUNHMLFE-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.83
Rot. Bonds3

About 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid

2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid (PubChem CID 94748671) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
PubChem CID94748671
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
SMILESCc1cccc(-c2nc3cc4c(cc3n2CC(=O)O)OCO4)c1
InChIInChI=1S/C17H14N2O4/c1-10-3-2-4-11(5-10)17-18-12-6-14-15(23-9-22-14)7-13(12)19(17)8-16(20)21/h2-7H,8-9H2,1H3,(H,20,21)
InChIKeyZKINTKTUNHMLFE-UHFFFAOYSA-N
XLogP2.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid
CID 94748982
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
2-[2-(3-methylphenyl)-5-propanoylbenzimidazol-1-yl]acetic acid
CID 94743154
2-[2-(3-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 94748134
2-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]acetic acid
CID 82145200
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
ethyl 2-[2-(1,3-benzodioxol-5-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 3271634
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid?
The IUPAC name of 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid (CID 94748671) is 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid?
The canonical SMILES for 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid is Cc1cccc(-c2nc3cc4c(cc3n2CC(=O)O)OCO4)c1.
What is the InChIKey of 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid?
The InChIKey is ZKINTKTUNHMLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-3-2-4-11(5-10)17-18-12-6-14-15(23-9-22-14)7-13(12)19(17)8-16(20)21/h2-7H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid?
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid has a molecular weight of 310.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid is sourced from PubChem (CID 94748671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).