3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C19H22FNO5 — CID 120699773

IUPAC3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2oc3ccc(F)cc3c2C)(C(=O)O)C1(C)C
InChIInChI=1S/C19H22FNO5/c1-5-25-14-9-19(17(23)24,18(14,3)4)21-16(22)15-10(2)12-8-11(20)6-7-13(12)26-15/h6-8,14H,5,9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyXSJSFMAOYUPORL-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.27
Rot. Bonds5

About 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699773) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699773
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2oc3ccc(F)cc3c2C)(C(=O)O)C1(C)C
InChIInChI=1S/C19H22FNO5/c1-5-25-14-9-19(17(23)24,18(14,3)4)21-16(22)15-10(2)12-8-11(20)6-7-13(12)26-15/h6-8,14H,5,9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyXSJSFMAOYUPORL-UHFFFAOYSA-N
XLogP3.27
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699773) is 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2oc3ccc(F)cc3c2C)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is XSJSFMAOYUPORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5/c1-5-25-14-9-19(17(23)24,18(14,3)4)21-16(22)15-10(2)12-8-11(20)6-7-13(12)26-15/h6-8,14H,5,9H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).