[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate

C16H17NO7 — CID 46649127

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccoc2)cc(OC)c1OC
InChIInChI=1S/C16H17NO7/c1-20-12-6-11(7-13(21-2)15(12)22-3)17-14(18)9-24-16(19)10-4-5-23-8-10/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyLRFROYWNUULCGE-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.10
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate (PubChem CID 46649127) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
PubChem CID46649127
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2ccoc2)cc(OC)c1OC
InChIInChI=1S/C16H17NO7/c1-20-12-6-11(7-13(21-2)15(12)22-3)17-14(18)9-24-16(19)10-4-5-23-8-10/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyLRFROYWNUULCGE-UHFFFAOYSA-N
XLogP2.10
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694483
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] furan-3-carboxylate
CID 18102829
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
CID 16502963
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate (CID 46649127) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate is COc1cc(NC(=O)COC(=O)c2ccoc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate?
The InChIKey is LRFROYWNUULCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-20-12-6-11(7-13(21-2)15(12)22-3)17-14(18)9-24-16(19)10-4-5-23-8-10/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate has a molecular weight of 335.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate is sourced from PubChem (CID 46649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).