[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C24H28FNO4 — CID 2435644

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4/c1-15(2)19-6-5-7-20(16(3)4)24(19)26-22(28)14-30-23(29)13-12-21(27)17-8-10-18(25)11-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,26,28)
InChIKeyRTCGUWDTVWWCQS-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.22
Rot. Bonds9

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2435644) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2435644
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4/c1-15(2)19-6-5-7-20(16(3)4)24(19)26-22(28)14-30-23(29)13-12-21(27)17-8-10-18(25)11-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,26,28)
InChIKeyRTCGUWDTVWWCQS-UHFFFAOYSA-N
XLogP5.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764446
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7698746
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878208
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2386889
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 9200314
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 2563965
methyl 2-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 2390831
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2435644) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is RTCGUWDTVWWCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-15(2)19-6-5-7-20(16(3)4)24(19)26-22(28)14-30-23(29)13-12-21(27)17-8-10-18(25)11-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,26,28).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 413.49 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2435644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).