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

C26H29F3O4 — CID 163207640

IUPACmethyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCCC(C)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)OC)c(O)c1CC=C(C)C
InChIInChI=1S/C26H29F3O4/c1-6-17(4)33-22-15-19(11-8-18-9-12-20(13-10-18)26(27,28)29)23(25(31)32-5)24(30)21(22)14-7-16(2)3/h7-13,15,17,30H,6,14H2,1-5H3/b11-8+
InChIKeyVNRNDULPANIEJB-DHZHZOJOSA-N
MW462.51 g/mol
LogP7.05
Rot. Bonds8

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

methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 163207640) has the molecular formula C26H29F3O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID163207640
Molecular FormulaC26H29F3O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Namemethyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCCC(C)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)OC)c(O)c1CC=C(C)C
InChIInChI=1S/C26H29F3O4/c1-6-17(4)33-22-15-19(11-8-18-9-12-20(13-10-18)26(27,28)29)23(25(31)32-5)24(30)21(22)14-7-16(2)3/h7-13,15,17,30H,6,14H2,1-5H3/b11-8+
InChIKeyVNRNDULPANIEJB-DHZHZOJOSA-N
XLogP7.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 57.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 163207640) is methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is CCC(C)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)OC)c(O)c1CC=C(C)C.
What is the InChIKey of methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is VNRNDULPANIEJB-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H29F3O4/c1-6-17(4)33-22-15-19(11-8-18-9-12-20(13-10-18)26(27,28)29)23(25(31)32-5)24(30)21(22)14-7-16(2)3/h7-13,15,17,30H,6,14H2,1-5H3/b11-8+.
What are the key properties of methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 462.51 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 163207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).