2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid

C17H11NO7 — CID 155523403

IUPAC2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1
InChIInChI=1S/C17H11NO7/c1-24-9-3-5-13(12(7-9)15(20)21)18-14(19)8-2-4-10-11(6-8)17(23)25-16(10)22/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyONXNGHVWQQTRFQ-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.96
Rot. Bonds4

About 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid

2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 155523403) has the molecular formula C17H11NO7 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID155523403
Molecular FormulaC17H11NO7
Molecular Weight341.28 g/mol
Exact Mass341.05
IUPAC Name2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1
InChIInChI=1S/C17H11NO7/c1-24-9-3-5-13(12(7-9)15(20)21)18-14(19)8-2-4-10-11(6-8)17(23)25-16(10)22/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyONXNGHVWQQTRFQ-UHFFFAOYSA-N
XLogP1.96
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid (CID 155523403) is 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid is COc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1.
What is the InChIKey of 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is ONXNGHVWQQTRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7/c1-24-9-3-5-13(12(7-9)15(20)21)18-14(19)8-2-4-10-11(6-8)17(23)25-16(10)22/h2-7H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid?
2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 341.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 155523403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).