[3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate

C27H26F4O6 — CID 70270174

IUPAC[3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate
SMILESCOC(=O)OC1=C(OC(=O)OC)C(c2ccc(F)cc2)C(Cc2ccc(C(F)(F)F)cc2)=C(C(C)C)C1
InChIInChI=1S/C27H26F4O6/c1-15(2)20-14-22(36-25(32)34-3)24(37-26(33)35-4)23(17-7-11-19(28)12-8-17)21(20)13-16-5-9-18(10-6-16)27(29,30)31/h5-12,15,23H,13-14H2,1-4H3
InChIKeyCGPMRSWAXMSTSH-UHFFFAOYSA-N
MW522.49 g/mol
LogP7.30
Rot. Bonds6

About [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate

[3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate (PubChem CID 70270174) has the molecular formula C27H26F4O6 and a molecular weight of 522.49 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate
PubChem CID70270174
Molecular FormulaC27H26F4O6
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name[3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate
SMILESCOC(=O)OC1=C(OC(=O)OC)C(c2ccc(F)cc2)C(Cc2ccc(C(F)(F)F)cc2)=C(C(C)C)C1
InChIInChI=1S/C27H26F4O6/c1-15(2)20-14-22(36-25(32)34-3)24(37-26(33)35-4)23(17-7-11-19(28)12-8-17)21(20)13-16-5-9-18(10-6-16)27(29,30)31/h5-12,15,23H,13-14H2,1-4H3
InChIKeyCGPMRSWAXMSTSH-UHFFFAOYSA-N
XLogP7.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-cyclopropyl-2,6-dimethyl-5-propoxycarbonyloxy-4-[4-(trifluoromethyl)phenyl]-4H-pyridin-3-yl] ethyl carbonate
CID 67832823
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
methyl 6-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 117168204
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
N-(2-methoxyethoxy)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79673463
2-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 22262196
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate?
The IUPAC name of [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate (CID 70270174) is [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate.
What is the SMILES notation for [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate?
The canonical SMILES for [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate is COC(=O)OC1=C(OC(=O)OC)C(c2ccc(F)cc2)C(Cc2ccc(C(F)(F)F)cc2)=C(C(C)C)C1.
What is the InChIKey of [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate?
The InChIKey is CGPMRSWAXMSTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O6/c1-15(2)20-14-22(36-25(32)34-3)24(37-26(33)35-4)23(17-7-11-19(28)12-8-17)21(20)13-16-5-9-18(10-6-16)27(29,30)31/h5-12,15,23H,13-14H2,1-4H3.
What are the key properties of [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate?
[3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate has a molecular weight of 522.49 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2-methoxycarbonyloxy-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexa-1,4-dien-1-yl] methyl carbonate is sourced from PubChem (CID 70270174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).