[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate

C18H15NO5 — CID 2504471

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C=O)cc2)c1
InChIInChI=1S/C18H15NO5/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/h2-10H,11H2,1H3,(H,19,22)
InChIKeyCMGCADRRYGHEKJ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.50
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate

[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504471) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504471
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C=O)cc2)c1
InChIInChI=1S/C18H15NO5/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/h2-10H,11H2,1H3,(H,19,22)
InChIKeyCMGCADRRYGHEKJ-UHFFFAOYSA-N
XLogP2.50
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538231
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445
[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-(3-acetylanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239796
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate (CID 2504471) is [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C=O)cc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is CMGCADRRYGHEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/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/h2-10H,11H2,1H3,(H,19,22).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 325.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).