[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

C24H21NO5 — CID 7373696

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C24H21NO5/c1-16-4-3-5-21(14-16)25-23(27)15-29-24(28)20-8-6-18(7-9-20)19-10-12-22(13-11-19)30-17(2)26/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyVXUFOQKBEGLFJL-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.38
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 7373696) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID7373696
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C24H21NO5/c1-16-4-3-5-21(14-16)25-23(27)15-29-24(28)20-8-6-18(7-9-20)19-10-12-22(13-11-19)30-17(2)26/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyVXUFOQKBEGLFJL-UHFFFAOYSA-N
XLogP4.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612551
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (CID 7373696) is [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cccc(C)c3)cc2)cc1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is VXUFOQKBEGLFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-16-4-3-5-21(14-16)25-23(27)15-29-24(28)20-8-6-18(7-9-20)19-10-12-22(13-11-19)30-17(2)26/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 403.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 7373696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).