5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid

C16H14N2O5 — CID 94748533

IUPAC5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
SMILESCCc1nc2cc3c(cc2n1Cc1ccc(C(=O)O)o1)OCO3
InChIInChI=1S/C16H14N2O5/c1-2-15-17-10-5-13-14(22-8-21-13)6-11(10)18(15)7-9-3-4-12(23-9)16(19)20/h3-6H,2,7-8H2,1H3,(H,19,20)
InChIKeyGSVLSHHERWRPLQ-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.67
Rot. Bonds4

About 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid

5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid (PubChem CID 94748533) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
PubChem CID94748533
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
SMILESCCc1nc2cc3c(cc2n1Cc1ccc(C(=O)O)o1)OCO3
InChIInChI=1S/C16H14N2O5/c1-2-15-17-10-5-13-14(22-8-21-13)6-11(10)18(15)7-9-3-4-12(23-9)16(19)20/h3-6H,2,7-8H2,1H3,(H,19,20)
InChIKeyGSVLSHHERWRPLQ-UHFFFAOYSA-N
XLogP2.67
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
5-[(2-butylbenzimidazol-1-yl)methyl]furan-2-carboxylic acid
CID 82144541
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
CID 82150111
3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline
CID 82150376
2-(2-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoic acid
CID 82145806
5-[(2,6-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]furan-2-carboxylic acid
CID 82061776
4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
5-[(2,3-dimethylindolo[3,2-b]quinoxalin-6-yl)methyl]furan-2-carboxylic acid
CID 22310107
2-ethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246728
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
CID 94748671

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid (CID 94748533) is 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid is CCc1nc2cc3c(cc2n1Cc1ccc(C(=O)O)o1)OCO3.
What is the InChIKey of 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid?
The InChIKey is GSVLSHHERWRPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-2-15-17-10-5-13-14(22-8-21-13)6-11(10)18(15)7-9-3-4-12(23-9)16(19)20/h3-6H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid?
5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 94748533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).