tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate

C33H37FO4 — CID 141209369

IUPACtert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate
SMILESCC(C)(C)OC(=O)C(CC(=C=O)CF)(OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37FO4/c1-30(2,3)37-29(36)32(38-31(4,5)6,22-25(23-34)24-35)33(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21H,22-23H2,1-6H3
InChIKeyORHPEJRRXYBXGE-UHFFFAOYSA-N
MW516.65 g/mol
LogP7.03
Rot. Bonds9

About tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate

tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate (PubChem CID 141209369) has the molecular formula C33H37FO4 and a molecular weight of 516.65 g/mol. Its IUPAC name is tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate
PubChem CID141209369
Molecular FormulaC33H37FO4
Molecular Weight516.65 g/mol
Exact Mass516.27
IUPAC Nametert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate
SMILESCC(C)(C)OC(=O)C(CC(=C=O)CF)(OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37FO4/c1-30(2,3)37-29(36)32(38-31(4,5)6,22-25(23-34)24-35)33(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21H,22-23H2,1-6H3
InChIKeyORHPEJRRXYBXGE-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Triphenylacetic Acid Methyl Ester
CID 231627
Ethyl 2,2,2-triphenylacetate
CID 231629
Methyl 2-fluoro-3,3,3-triphenylpropanoate
CID 10914613
tert-butyl (2R,3S)-2-[(R)-fluoro(phenyl)methyl]-5-oxo-3-phenyloxolane-2-carboxylate
CID 166440073
t-Butyl triphenylperacetate
CID 20151590
Ethanedioic acid, 1,2-bis(1,1-dimethyl-2-phenylethyl) ester
CID 116831
(4-Fluorophenyl)methyl 2-methoxy-2,2-diphenylacetate
CID 54408228
(1-Hexoxycyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
CID 57004109
(1-Propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
CID 57024165
(1-Propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate
CID 57064144
(1-Butylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
CID 57072114
(1-Pentylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate
CID 57078689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate?
The IUPAC name of tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate (CID 141209369) is tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate.
What is the SMILES notation for tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate?
The canonical SMILES for tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate is CC(C)(C)OC(=O)C(CC(=C=O)CF)(OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate?
The InChIKey is ORHPEJRRXYBXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FO4/c1-30(2,3)37-29(36)32(38-31(4,5)6,22-25(23-34)24-35)33(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21H,22-23H2,1-6H3.
What are the key properties of tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate?
tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate has a molecular weight of 516.65 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(fluoromethyl)-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpent-4-enoate is sourced from PubChem (CID 141209369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).