5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid

C15H18N2O4 — CID 82150191

IUPAC5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
SMILESCCc1nc2cc3c(cc2n1CCCCC(=O)O)OCO3
InChIInChI=1S/C15H18N2O4/c1-2-14-16-10-7-12-13(21-9-20-12)8-11(10)17(14)6-4-3-5-15(18)19/h7-8H,2-6,9H2,1H3,(H,18,19)
InChIKeyAWBDVSRGNLLQSX-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.58
Rot. Bonds6

About 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid

5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid (PubChem CID 82150191) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid.

Molecular Properties

Compound Name5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
PubChem CID82150191
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
SMILESCCc1nc2cc3c(cc2n1CCCCC(=O)O)OCO3
InChIInChI=1S/C15H18N2O4/c1-2-14-16-10-7-12-13(21-9-20-12)8-11(10)17(14)6-4-3-5-15(18)19/h7-8H,2-6,9H2,1H3,(H,18,19)
InChIKeyAWBDVSRGNLLQSX-UHFFFAOYSA-N
XLogP2.58
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanoic acid
CID 82150052
4-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)butanoic acid
CID 82150037
3-(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149589
5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
CID 94748533
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline
CID 82150376
4-(2-butyl-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82150067
4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82311942
3-(5-bromo-2-ethylbenzimidazol-1-yl)propanoic acid
CID 84815767
2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid
CID 82145806
3-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149592
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183

Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid?
The IUPAC name of 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid (CID 82150191) is 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid.
What is the SMILES notation for 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid?
The canonical SMILES for 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid is CCc1nc2cc3c(cc2n1CCCCC(=O)O)OCO3.
What is the InChIKey of 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid?
The InChIKey is AWBDVSRGNLLQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-14-16-10-7-12-13(21-9-20-12)8-11(10)17(14)6-4-3-5-15(18)19/h7-8H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid?
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid is sourced from PubChem (CID 82150191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).