[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C22H23NO7 — CID 55418528

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3ccc(OC)c(OC)c3)c(C)c2c1
InChIInChI=1S/C22H23NO7/c1-12-16-11-15(26-3)7-9-17(16)30-20(12)22(25)29-13(2)21(24)23-14-6-8-18(27-4)19(10-14)28-5/h6-11,13H,1-5H3,(H,23,24)
InChIKeyQWWPPHRGTXJHDW-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.95
Rot. Bonds7

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55418528) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55418528
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3ccc(OC)c(OC)c3)c(C)c2c1
InChIInChI=1S/C22H23NO7/c1-12-16-11-15(26-3)7-9-17(16)30-20(12)22(25)29-13(2)21(24)23-14-6-8-18(27-4)19(10-14)28-5/h6-11,13H,1-5H3,(H,23,24)
InChIKeyQWWPPHRGTXJHDW-UHFFFAOYSA-N
XLogP3.95
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418601
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384423
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3465132
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 24686820
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739063
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3960285
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736687

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 55418528) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OC(C)C(=O)Nc3ccc(OC)c(OC)c3)c(C)c2c1.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QWWPPHRGTXJHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-12-16-11-15(26-3)7-9-17(16)30-20(12)22(25)29-13(2)21(24)23-14-6-8-18(27-4)19(10-14)28-5/h6-11,13H,1-5H3,(H,23,24).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55418528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).