butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene

C42H59F2NO3 — CID 143970553

IUPACbutan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene
SMILESC=C(NCCC(=O)O)c1ccc(C(C)CC)cc1.CC1(C)CCC(c2ccccc2)CC1.CCC(C)=O.Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C15H21NO2.C14H20.C9H10F2.C4H8O/c1-4-11(2)13-5-7-14(8-6-13)12(3)16-10-9-15(17)18;1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;1-7-3-5-8(6-4-7)9(2,10)11;1-3-4(2)5/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18);3-7,13H,8-11H2,1-2H3;3-6H,1-2H3;3H2,1-2H3
InChIKeyBATRDZQHIPJWGS-UHFFFAOYSA-N
MW663.93 g/mol
LogP11.70
Rot. Bonds10

About butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene

butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene (PubChem CID 143970553) has the molecular formula C42H59F2NO3 and a molecular weight of 663.93 g/mol. Its IUPAC name is butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene.

Molecular Properties

Compound Namebutan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene
PubChem CID143970553
Molecular FormulaC42H59F2NO3
Molecular Weight663.93 g/mol
Exact Mass663.45
IUPAC Namebutan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene
SMILESC=C(NCCC(=O)O)c1ccc(C(C)CC)cc1.CC1(C)CCC(c2ccccc2)CC1.CCC(C)=O.Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C15H21NO2.C14H20.C9H10F2.C4H8O/c1-4-11(2)13-5-7-14(8-6-13)12(3)16-10-9-15(17)18;1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;1-7-3-5-8(6-4-7)9(2,10)11;1-3-4(2)5/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18);3-7,13H,8-11H2,1-2H3;3-6H,1-2H3;3H2,1-2H3
InChIKeyBATRDZQHIPJWGS-UHFFFAOYSA-N
XLogP11.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.93
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 70900337
5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 162053716
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline
CID 166932504
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
1-(4-butan-2-ylphenyl)ethenyl hydrogen carbonate
CID 67689363
N-(2-acetamidoethyl)-4-butan-2-ylbenzamide
CID 110761277
2-amino-2-[4-(4,4-dimethylcyclohexyl)phenyl]acetic acid
CID 117408120
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
3-[3-(4-methylphenyl)pentanoylamino]propanoic acid
CID 119177620
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193

Frequently Asked Questions

What is the IUPAC name of butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene?
The IUPAC name of butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene (CID 143970553) is butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene.
What is the SMILES notation for butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene?
The canonical SMILES for butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene is C=C(NCCC(=O)O)c1ccc(C(C)CC)cc1.CC1(C)CCC(c2ccccc2)CC1.CCC(C)=O.Cc1ccc(C(C)(F)F)cc1.
What is the InChIKey of butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene?
The InChIKey is BATRDZQHIPJWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C14H20.C9H10F2.C4H8O/c1-4-11(2)13-5-7-14(8-6-13)12(3)16-10-9-15(17)18;1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;1-7-3-5-8(6-4-7)9(2,10)11;1-3-4(2)5/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18);3-7,13H,8-11H2,1-2H3;3-6H,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene?
butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene has a molecular weight of 663.93 g/mol, XLogP of 11.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene is sourced from PubChem (CID 143970553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).