methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

C16H13NO4 — CID 19245080

IUPACmethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO4/c1-20-15(18)10-6-8-11(9-7-10)17-14-12-4-2-3-5-13(12)16(19)21-14/h2-9,14,17H,1H3
InChIKeyKKKFBXYYIFBWMU-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.75
Rot. Bonds3

About methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate

methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate (PubChem CID 19245080) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
PubChem CID19245080
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO4/c1-20-15(18)10-6-8-11(9-7-10)17-14-12-4-2-3-5-13(12)16(19)21-14/h2-9,14,17H,1H3
InChIKeyKKKFBXYYIFBWMU-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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Related Compounds

methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate
CID 23098835
3-(4-ethylanilino)-3H-2-benzofuran-1-one
CID 3152809
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 6929260
methyl 4-[(2-oxo-1,3-dihydroindol-3-yl)amino]benzoate
CID 43139137
4-O-methyl 2-O-propan-2-yl 3-methyl-5-[(3-oxo-1H-2-benzofuran-1-yl)amino]thiophene-2,4-dicarboxylate
CID 3159900
2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 139074477
3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one
CID 664929
(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
CID 706007
3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
CID 19245125
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one
CID 40612411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The IUPAC name of methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate (CID 19245080) is methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate is COC(=O)c1ccc(NC2OC(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
The InChIKey is KKKFBXYYIFBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-15(18)10-6-8-11(9-7-10)17-14-12-4-2-3-5-13(12)16(19)21-14/h2-9,14,17H,1H3.
What are the key properties of methyl 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate?
methyl 4-[(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 4-[(3-oxo-1H-2-benzofuran-1-yl)amino]benzoate is sourced from PubChem (CID 19245080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).