[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H18FNO6 — CID 46811824

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2oc3c(F)cccc3c2C)cc(OC)c1
InChIInChI=1S/C20H18FNO6/c1-11-15-5-4-6-16(21)19(15)28-18(11)20(24)27-10-17(23)22-12-7-13(25-2)9-14(8-12)26-3/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyVPWZSHOQTXEDCN-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.69
Rot. Bonds6

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 46811824) has the molecular formula C20H18FNO6 and a molecular weight of 387.36 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID46811824
Molecular FormulaC20H18FNO6
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2oc3c(F)cccc3c2C)cc(OC)c1
InChIInChI=1S/C20H18FNO6/c1-11-15-5-4-6-16(21)19(15)28-18(11)20(24)27-10-17(23)22-12-7-13(25-2)9-14(8-12)26-3/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyVPWZSHOQTXEDCN-UHFFFAOYSA-N
XLogP3.69
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766235
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669059
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31668808
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567569
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567555
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 46811824) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is COc1cc(NC(=O)COC(=O)c2oc3c(F)cccc3c2C)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VPWZSHOQTXEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO6/c1-11-15-5-4-6-16(21)19(15)28-18(11)20(24)27-10-17(23)22-12-7-13(25-2)9-14(8-12)26-3/h4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 46811824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).