[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate

C20H21NO5 — CID 3850666

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
SMILESCOc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C20H21NO5/c1-14-6-8-16(9-7-14)21-19(23)10-11-20(24)26-13-18(22)15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyOBFKZVMMGNMEMQ-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.15
Rot. Bonds8

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate (PubChem CID 3850666) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
PubChem CID3850666
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
SMILESCOc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C20H21NO5/c1-14-6-8-16(9-7-14)21-19(23)10-11-20(24)26-13-18(22)15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyOBFKZVMMGNMEMQ-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 5-(4-ethoxyanilino)-5-oxopentanoate
CID 4317711
[2-(3-methoxyphenyl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 4271424
methyl 4-[[4-(3-methoxyphenyl)-4-oxobutanoyl]amino]benzoate
CID 110424348
[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3331650
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
N-[4-(dimethylamino)phenyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110424715
N-(4-bromo-3-methylphenyl)-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110426251
N-(2-anilino-2-oxoethyl)-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110624279
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate (CID 3850666) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate is COc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
The InChIKey is OBFKZVMMGNMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14-6-8-16(9-7-14)21-19(23)10-11-20(24)26-13-18(22)15-4-3-5-17(12-15)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate has a molecular weight of 355.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 3850666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).