methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate

C20H16F6O4 — CID 175426375

IUPACmethyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
SMILESCOC(=O)c1c(O)cc(OC(F)C(F)CF)cc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F6O4/c1-29-19(28)17-12(5-2-11-3-6-13(7-4-11)20(24,25)26)8-14(9-16(17)27)30-18(23)15(22)10-21/h2-9,15,18,27H,10H2,1H3
InChIKeyHKDHPHJFJYJHAL-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.35
Rot. Bonds7

About methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate

methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate (PubChem CID 175426375) has the molecular formula C20H16F6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
PubChem CID175426375
Molecular FormulaC20H16F6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Namemethyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
SMILESCOC(=O)c1c(O)cc(OC(F)C(F)CF)cc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F6O4/c1-29-19(28)17-12(5-2-11-3-6-13(7-4-11)20(24,25)26)8-14(9-16(17)27)30-18(23)15(22)10-21/h2-9,15,18,27H,10H2,1H3
InChIKeyHKDHPHJFJYJHAL-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.35
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 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-hexan-3-yloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426325
methyl 4-cyclobutyloxy-2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 175426321
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 4-butan-2-yloxy-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 163207640
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 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate?
The IUPAC name of methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate (CID 175426375) is methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate.
What is the SMILES notation for methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate?
The canonical SMILES for methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate is COC(=O)c1c(O)cc(OC(F)C(F)CF)cc1C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate?
The InChIKey is HKDHPHJFJYJHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O4/c1-29-19(28)17-12(5-2-11-3-6-13(7-4-11)20(24,25)26)8-14(9-16(17)27)30-18(23)15(22)10-21/h2-9,15,18,27H,10H2,1H3.
What are the key properties of methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate?
methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate has a molecular weight of 434.33 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate is sourced from PubChem (CID 175426375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).