[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate

C37H49F3O8 — CID 146600292

IUPAC[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
SMILESCOc1cc(/C=C/C(=O)OCC(F)(F)F)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C37H49F3O8/c1-34(2,3)24-36(7,35(4,5)6)33(43)46-22-12-10-9-11-21-45-28-17-15-27(16-18-28)32(42)48-29-19-13-26(23-30(29)44-8)14-20-31(41)47-25-37(38,39)40/h13-20,23H,9-12,21-22,24-25H2,1-8H3/b20-14+
InChIKeyDQTVNUMDAPVTHZ-XSFVSMFZSA-N
MW678.79 g/mol
LogP9.00
Rot. Bonds16

About [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate

[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate (PubChem CID 146600292) has the molecular formula C37H49F3O8 and a molecular weight of 678.79 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
PubChem CID146600292
Molecular FormulaC37H49F3O8
Molecular Weight678.79 g/mol
Exact Mass678.34
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
SMILESCOc1cc(/C=C/C(=O)OCC(F)(F)F)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C37H49F3O8/c1-34(2,3)24-36(7,35(4,5)6)33(43)46-22-12-10-9-11-21-45-28-17-15-27(16-18-28)32(42)48-29-19-13-26(23-30(29)44-8)14-20-31(41)47-25-37(38,39)40/h13-20,23H,9-12,21-22,24-25H2,1-8H3/b20-14+
InChIKeyDQTVNUMDAPVTHZ-XSFVSMFZSA-N
XLogP9.00
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
CID 146228651
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502
6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123802501
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
CID 164762096
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
CID 122480256
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 36835053
6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 137481787

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate (CID 146600292) is [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate is COc1cc(/C=C/C(=O)OCC(F)(F)F)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate?
The InChIKey is DQTVNUMDAPVTHZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C37H49F3O8/c1-34(2,3)24-36(7,35(4,5)6)33(43)46-22-12-10-9-11-21-45-28-17-15-27(16-18-28)32(42)48-29-19-13-26(23-30(29)44-8)14-20-31(41)47-25-37(38,39)40/h13-20,23H,9-12,21-22,24-25H2,1-8H3/b20-14+.
What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate?
[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate has a molecular weight of 678.79 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate is sourced from PubChem (CID 146600292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).