[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C18H17NO5 — CID 2538231

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C18H17NO5/c1-12(21)15-3-2-4-16(9-15)19-17(22)11-24-18(23)14-7-5-13(10-20)6-8-14/h2-9,20H,10-11H2,1H3,(H,19,22)
InChIKeyUXTKSBDZUOOHPI-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.18
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538231) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538231
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C18H17NO5/c1-12(21)15-3-2-4-16(9-15)19-17(22)11-24-18(23)14-7-5-13(10-20)6-8-14/h2-9,20H,10-11H2,1H3,(H,19,22)
InChIKeyUXTKSBDZUOOHPI-UHFFFAOYSA-N
XLogP2.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524816
[2-(3-ethylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501317
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504471
[2-(3-acetylanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239796
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538421
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538231) is [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(CO)cc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is UXTKSBDZUOOHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(21)15-3-2-4-16(9-15)19-17(22)11-24-18(23)14-7-5-13(10-20)6-8-14/h2-9,20H,10-11H2,1H3,(H,19,22).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 327.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).