methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C23H23F3O4 — CID 122183163

IUPACmethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C23H23F3O4/c1-14(2)5-12-18-19(29-3)13-16(20(21(18)27)22(28)30-4)9-6-15-7-10-17(11-8-15)23(24,25)26/h5-11,13,27H,12H2,1-4H3/b9-6+
InChIKeyUPYJDHOYTVQONH-RMKNXTFCSA-N
MW420.43 g/mol
LogP5.89
Rot. Bonds6

About methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 122183163) has the molecular formula C23H23F3O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID122183163
Molecular FormulaC23H23F3O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C23H23F3O4/c1-14(2)5-12-18-19(29-3)13-16(20(21(18)27)22(28)30-4)9-6-15-7-10-17(11-8-15)23(24,25)26/h5-11,13,27H,12H2,1-4H3/b9-6+
InChIKeyUPYJDHOYTVQONH-RMKNXTFCSA-N
XLogP5.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207640
methyl 2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207576
methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207572
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
4-(2-fluoroethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 175202274
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
CID 123638815
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
2-hydroxy-3-(3-methylbut-2-enyl)-4-(4,4,4-trifluorobutoxy)-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 175207102
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
CID 86344234
methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426319
methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207569

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 122183163) is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OC)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is UPYJDHOYTVQONH-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23F3O4/c1-14(2)5-12-18-19(29-3)13-16(20(21(18)27)22(28)30-4)9-6-15-7-10-17(11-8-15)23(24,25)26/h5-11,13,27H,12H2,1-4H3/b9-6+.
What are the key properties of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 420.43 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 122183163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).