methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

C16H13NO4 — CID 646283

IUPACmethyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21
InChIInChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3
InChIKeyKVRBXIHSHXGQAU-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.75
Rot. Bonds3

About methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate (PubChem CID 646283) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
PubChem CID646283
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21
InChIInChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3
InChIKeyKVRBXIHSHXGQAU-UHFFFAOYSA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The IUPAC name of methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate (CID 646283) is methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate is COC(=O)c1ccccc1NC1OC(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The InChIKey is KVRBXIHSHXGQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3.
What are the key properties of methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate has a molecular weight of 283.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate is sourced from PubChem (CID 646283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).