ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate

C24H20NO6- — CID 163177086

IUPACethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(N([O-])O)c3)cc12
InChIInChI=1S/C24H20NO6/c1-2-29-24(26)22-20-14-19(30-15-16-7-6-10-18(13-16)25(27)28)11-12-21(20)31-23(22)17-8-4-3-5-9-17/h3-14,27H,2,15H2,1H3/q-1
InChIKeyARKADLVMTOWTBH-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.55
Rot. Bonds7

About ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 163177086) has the molecular formula C24H20NO6- and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID163177086
Molecular FormulaC24H20NO6-
Molecular Weight418.43 g/mol
Exact Mass418.13
IUPAC Nameethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(N([O-])O)c3)cc12
InChIInChI=1S/C24H20NO6/c1-2-29-24(26)22-20-14-19(30-15-16-7-6-10-18(13-16)25(27)28)11-12-21(20)31-23(22)17-8-4-3-5-9-17/h3-14,27H,2,15H2,1H3/q-1
InChIKeyARKADLVMTOWTBH-UHFFFAOYSA-N
XLogP5.55
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
2-phenyl-5-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 696231
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 7440476
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139
5-[(4-bromophenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
CID 1185464
5-[(3-fluorophenyl)methoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylic acid
CID 70688323

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate (CID 163177086) is ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(N([O-])O)c3)cc12.
What is the InChIKey of ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is ARKADLVMTOWTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO6/c1-2-29-24(26)22-20-14-19(30-15-16-7-6-10-18(13-16)25(27)28)11-12-21(20)31-23(22)17-8-4-3-5-9-17/h3-14,27H,2,15H2,1H3/q-1.
What are the key properties of ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 163177086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).