methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate

C16H13NO3 — CID 67981731

IUPACmethyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)oc2cc(N)ccc12
InChIInChI=1S/C16H13NO3/c1-19-16(18)14-12-8-7-11(17)9-13(12)20-15(14)10-5-3-2-4-6-10/h2-9H,17H2,1H3
InChIKeyJFDAAXPEUBKECS-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.47
Rot. Bonds2

About methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate

methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 67981731) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID67981731
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namemethyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)oc2cc(N)ccc12
InChIInChI=1S/C16H13NO3/c1-19-16(18)14-12-8-7-11(17)9-13(12)20-15(14)10-5-3-2-4-6-10/h2-9H,17H2,1H3
InChIKeyJFDAAXPEUBKECS-UHFFFAOYSA-N
XLogP3.47
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
CID 13375743
methyl 4-amino-2-phenylbenzoate
CID 15406988
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
(3-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 21435338
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
N,5-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
CID 10333083
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
methyl 2-(4-fluorophenyl)-5-phenylmethoxyfuro[2,3-c]pyridine-3-carboxylate
CID 67217578
methyl 2-(4-fluorophenyl)-5-propan-2-yl-1-benzofuran-3-carboxylate
CID 150397518
ethyl 5-hydroxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 869250

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate (CID 67981731) is methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate is COC(=O)c1c(-c2ccccc2)oc2cc(N)ccc12.
What is the InChIKey of methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is JFDAAXPEUBKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-16(18)14-12-8-7-11(17)9-13(12)20-15(14)10-5-3-2-4-6-10/h2-9H,17H2,1H3.
What are the key properties of methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate?
methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67981731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).