1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate

C17H23NO6 — CID 138980567

IUPAC1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
SMILESCCOC(=O)C(C)(C(C)=O)C(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H23NO6/c1-6-24-16(21)17(3,11(2)19)14(15(20)23-5)18-12-7-9-13(22-4)10-8-12/h7-10,14,18H,6H2,1-5H3
InChIKeyWBBRMUOFIYLWID-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.81
Rot. Bonds8

About 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate

1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate (PubChem CID 138980567) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
PubChem CID138980567
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
SMILESCCOC(=O)C(C)(C(C)=O)C(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H23NO6/c1-6-24-16(21)17(3,11(2)19)14(15(20)23-5)18-12-7-9-13(22-4)10-8-12/h7-10,14,18H,6H2,1-5H3
InChIKeyWBBRMUOFIYLWID-UHFFFAOYSA-N
XLogP1.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,2S,3R)-2-acetyl-5-(4-methoxyphenyl)-2,3-dimethylpent-4-enoate
CID 102471778
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
CID 100942869
1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate
CID 71467747
ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
CID 101472590
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one
CID 101204595

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate (CID 138980567) is 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate is CCOC(=O)C(C)(C(C)=O)C(Nc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate?
The InChIKey is WBBRMUOFIYLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-6-24-16(21)17(3,11(2)19)14(15(20)23-5)18-12-7-9-13(22-4)10-8-12/h7-10,14,18H,6H2,1-5H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate?
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate has a molecular weight of 337.37 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate is sourced from PubChem (CID 138980567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).