3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate

C15H17F2NO4 — CID 60589390

IUPAC3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate
SMILESCC(=O)NCCCOC(=O)CCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO4/c1-10(19)18-7-2-8-22-15(21)6-5-14(20)12-4-3-11(16)9-13(12)17/h3-4,9H,2,5-8H2,1H3,(H,18,19)
InChIKeyYJYQABAVEPCMHX-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.00
Rot. Bonds8

About 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate

3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate (PubChem CID 60589390) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate
PubChem CID60589390
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate
SMILESCC(=O)NCCCOC(=O)CCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO4/c1-10(19)18-7-2-8-22-15(21)6-5-14(20)12-4-3-11(16)9-13(12)17/h3-4,9H,2,5-8H2,1H3,(H,18,19)
InChIKeyYJYQABAVEPCMHX-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119433396
3-(tert-butylamino)-1-(2,4-difluorophenyl)propan-1-one
CID 116557890
4-(2-acetamidoethoxy)-2-fluorobenzoic acid
CID 107675500
[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
CID 5186490
3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate
CID 71988084
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate
CID 60541790
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
CID 72539708
N-(1-amino-2-methylpropan-2-yl)-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrochloride
CID 119524438
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949061

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
The IUPAC name of 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate (CID 60589390) is 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate.
What is the SMILES notation for 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
The canonical SMILES for 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate is CC(=O)NCCCOC(=O)CCC(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
The InChIKey is YJYQABAVEPCMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-10(19)18-7-2-8-22-15(21)6-5-14(20)12-4-3-11(16)9-13(12)17/h3-4,9H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate has a molecular weight of 313.30 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 4-(2,4-difluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 60589390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).