3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid

C17H17NO4 — CID 704206

IUPAC3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid
SMILESCc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2
InChIInChI=1S/C17H17NO4/c1-10-15(13-7-2-3-8-14(13)22-10)16(19)18-12-6-4-5-11(9-12)17(20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyGYIRFGYREKCEGK-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.42
Rot. Bonds3

About 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid

3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid (PubChem CID 704206) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid
PubChem CID704206
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid
SMILESCc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2
InChIInChI=1S/C17H17NO4/c1-10-15(13-7-2-3-8-14(13)22-10)16(19)18-12-6-4-5-11(9-12)17(20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyGYIRFGYREKCEGK-UHFFFAOYSA-N
XLogP3.42
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid (CID 704206) is 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid is Cc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2.
What is the InChIKey of 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid?
The InChIKey is GYIRFGYREKCEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-15(13-7-2-3-8-14(13)22-10)16(19)18-12-6-4-5-11(9-12)17(20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid?
3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 704206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).