prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate

C15H15NO4 — CID 56696055

IUPACprop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H15NO4/c1-3-10-20-15(19)9-8-14(18)16-13-6-4-12(5-7-13)11(2)17/h1,4-7H,8-10H2,2H3,(H,16,18)
InChIKeyIDARKPKANXHBEL-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.78
Rot. Bonds6

About prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate

prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate (PubChem CID 56696055) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate
PubChem CID56696055
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameprop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H15NO4/c1-3-10-20-15(19)9-8-14(18)16-13-6-4-12(5-7-13)11(2)17/h1,4-7H,8-10H2,2H3,(H,16,18)
InChIKeyIDARKPKANXHBEL-UHFFFAOYSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate
CID 2255917
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067520
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(4-acetylanilino)-4-oxobutanoate
CID 17258736
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
3-(4-acetylanilino)-N-(4-fluorophenyl)propanamide
CID 109037659
N-(4-acetylphenyl)-4-(methylamino)butanamide
CID 61258439
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7431944
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
N-(4-acetylphenyl)-5-aminohexanamide
CID 82852023
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946700
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate?
The IUPAC name of prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate (CID 56696055) is prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate.
What is the SMILES notation for prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate?
The canonical SMILES for prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate is C#CCOC(=O)CCC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate?
The InChIKey is IDARKPKANXHBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-10-20-15(19)9-8-14(18)16-13-6-4-12(5-7-13)11(2)17/h1,4-7H,8-10H2,2H3,(H,16,18).
What are the key properties of prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate?
prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate has a molecular weight of 273.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate is sourced from PubChem (CID 56696055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).