[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate

C29H36F2O6S — CID 11678392

IUPAC[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)OC/C(=C(\C(=O)OC)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H36F2O6S/c1-5-7-8-9-11-21(10-6-2)28(32)37-19-24(20-12-15-23(16-13-20)38(4,34)35)27(29(33)36-3)22-14-17-25(30)26(31)18-22/h12-18,21H,5-11,19H2,1-4H3/b27-24+
InChIKeyUOQAURNGDQEXCG-SOYKGTTHSA-N
MW550.66 g/mol
LogP6.38
Rot. Bonds14

About [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate

[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate (PubChem CID 11678392) has the molecular formula C29H36F2O6S and a molecular weight of 550.66 g/mol. Its IUPAC name is [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate.

Molecular Properties

Compound Name[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
PubChem CID11678392
Molecular FormulaC29H36F2O6S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC Name[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)OC/C(=C(\C(=O)OC)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H36F2O6S/c1-5-7-8-9-11-21(10-6-2)28(32)37-19-24(20-12-15-23(16-13-20)38(4,34)35)27(29(33)36-3)22-14-17-25(30)26(31)18-22/h12-18,21H,5-11,19H2,1-4H3/b27-24+
InChIKeyUOQAURNGDQEXCG-SOYKGTTHSA-N
XLogP6.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide
CID 69040443
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] (E)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 68659271
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
methyl 2-propyltetradecanoate
CID 174361538
tetradecyl 3,4-difluorobenzoate
CID 91717371
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
(2S)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)hexanamide
CID 107144106
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate?
The IUPAC name of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate (CID 11678392) is [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate.
What is the SMILES notation for [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate?
The canonical SMILES for [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate is CCCCCCC(CCC)C(=O)OC/C(=C(\C(=O)OC)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate?
The InChIKey is UOQAURNGDQEXCG-SOYKGTTHSA-N. The full InChI is InChI=1S/C29H36F2O6S/c1-5-7-8-9-11-21(10-6-2)28(32)37-19-24(20-12-15-23(16-13-20)38(4,34)35)27(29(33)36-3)22-14-17-25(30)26(31)18-22/h12-18,21H,5-11,19H2,1-4H3/b27-24+.
What are the key properties of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate?
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate has a molecular weight of 550.66 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate is sourced from PubChem (CID 11678392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).