tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate

C25H25FO3 — CID 45102469

IUPACtert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2)=CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H25FO3/c1-24(2,3)29-23(28)25(26)20(15-14-18-10-6-4-7-11-18)16-21(27)17-22(25)19-12-8-5-9-13-19/h4-16,22H,17H2,1-3H3/b15-14+/t22-,25+/m0/s1
InChIKeyLRBWMMKDWROMDG-IFPOBUGQSA-N
MW392.47 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate

tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate (PubChem CID 45102469) has the molecular formula C25H25FO3 and a molecular weight of 392.47 g/mol. Its IUPAC name is tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
PubChem CID45102469
Molecular FormulaC25H25FO3
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Nametert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2)=CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C25H25FO3/c1-24(2,3)29-23(28)25(26)20(15-14-18-10-6-4-7-11-18)16-21(27)17-22(25)19-12-8-5-9-13-19/h4-16,22H,17H2,1-3H3/b15-14+/t22-,25+/m0/s1
InChIKeyLRBWMMKDWROMDG-IFPOBUGQSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

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CID 54691104
4-hydroxy-2-phenethyl-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 54691107
3,3,6,6-Tetramethyl-9-phenyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 623585
9-[2-(4-Isopropyl-phenyl)-1-methyl-ethyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3298295
3-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-propionic acid ethyl ester
CID 44301128
9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2920795
2-Phenylbutyric anhydride
CID 102641
9-(4-ethylphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 748688
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
CID 2796406
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081
Ethyl 2-acetyl-5-oxo-3,5-diphenylpentanoate
CID 233433

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate (CID 45102469) is tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)C(/C=C/c2ccccc2)=CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
The InChIKey is LRBWMMKDWROMDG-IFPOBUGQSA-N. The full InChI is InChI=1S/C25H25FO3/c1-24(2,3)29-23(28)25(26)20(15-14-18-10-6-4-7-11-18)16-21(27)17-22(25)19-12-8-5-9-13-19/h4-16,22H,17H2,1-3H3/b15-14+/t22-,25+/m0/s1.
What are the key properties of tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S)-1-fluoro-4-oxo-6-phenyl-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 45102469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).