methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C23H25F3O4 — CID 175426325

IUPACmethyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCCCC(CC)Oc1cc(O)c(C(=O)OC)c(C=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H25F3O4/c1-4-6-18(5-2)30-19-13-16(21(20(27)14-19)22(28)29-3)10-7-15-8-11-17(12-9-15)23(24,25)26/h7-14,18,27H,4-6H2,1-3H3
InChIKeyWFWDYNTWZKKYEH-UHFFFAOYSA-N
MW422.44 g/mol
LogP6.33
Rot. Bonds8

About methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 175426325) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID175426325
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Namemethyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCCCC(CC)Oc1cc(O)c(C(=O)OC)c(C=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H25F3O4/c1-4-6-18(5-2)30-19-13-16(21(20(27)14-19)22(28)29-3)10-7-15-8-11-17(12-9-15)23(24,25)26/h7-14,18,27H,4-6H2,1-3H3
InChIKeyWFWDYNTWZKKYEH-UHFFFAOYSA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
CID 175426375
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
methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426321
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-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626584
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334
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-6-[2-(3-methylphenyl)ethenyl]benzoate
CID 154074873

Frequently Asked Questions

What is the IUPAC name of methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 175426325) is methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is CCCC(CC)Oc1cc(O)c(C(=O)OC)c(C=Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is WFWDYNTWZKKYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-4-6-18(5-2)30-19-13-16(21(20(27)14-19)22(28)29-3)10-7-15-8-11-17(12-9-15)23(24,25)26/h7-14,18,27H,4-6H2,1-3H3.
What are the key properties of methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 422.44 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 175426325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).