[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C22H24FNO4 — CID 46659098

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C22H24FNO4/c1-13-5-7-17(11-15(13)3)20(25)9-10-21(26)28-16(4)22(27)24-18-8-6-14(2)19(23)12-18/h5-8,11-12,16H,9-10H2,1-4H3,(H,24,27)
InChIKeyHIAQEXIGLGDAJT-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.28
Rot. Bonds7

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 46659098) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID46659098
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C22H24FNO4/c1-13-5-7-17(11-15(13)3)20(25)9-10-21(26)28-16(4)22(27)24-18-8-6-14(2)19(23)12-18/h5-8,11-12,16H,9-10H2,1-4H3,(H,24,27)
InChIKeyHIAQEXIGLGDAJT-UHFFFAOYSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406458
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128547
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128500
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459669
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738286
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967628
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764174
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885202
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 46659098) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(C)c(F)c2)cc1C.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is HIAQEXIGLGDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-13-5-7-17(11-15(13)3)20(25)9-10-21(26)28-16(4)22(27)24-18-8-6-14(2)19(23)12-18/h5-8,11-12,16H,9-10H2,1-4H3,(H,24,27).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 385.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 46659098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).