methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C19H15F5O4 — CID 163207569

IUPACmethyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1c(O)cc(OCC(F)F)cc1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F5O4/c1-27-18(26)17-12(8-14(9-15(17)25)28-10-16(20)21)5-2-11-3-6-13(7-4-11)19(22,23)24/h2-9,16,25H,10H2,1H3/b5-2+
InChIKeyFCUVYVQAIQJFJH-GORDUTHDSA-N
MW402.32 g/mol
LogP5.01
Rot. Bonds6

About methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 163207569) has the molecular formula C19H15F5O4 and a molecular weight of 402.32 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
PubChem CID163207569
Molecular FormulaC19H15F5O4
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC Namemethyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1c(O)cc(OCC(F)F)cc1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F5O4/c1-27-18(26)17-12(8-14(9-15(17)25)28-10-16(20)21)5-2-11-3-6-13(7-4-11)19(22,23)24/h2-9,16,25H,10H2,1H3/b5-2+
InChIKeyFCUVYVQAIQJFJH-GORDUTHDSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.01
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 2-hydroxy-6-[2-[4-(trifluoromethyl)phenyl]ethenyl]-4-(1,2,3-trifluoropropoxy)benzoate
CID 175426375
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
4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
CID 175696041
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
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-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 163207569) is methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1c(O)cc(OCC(F)F)cc1/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
The InChIKey is FCUVYVQAIQJFJH-GORDUTHDSA-N. The full InChI is InChI=1S/C19H15F5O4/c1-27-18(26)17-12(8-14(9-15(17)25)28-10-16(20)21)5-2-11-3-6-13(7-4-11)19(22,23)24/h2-9,16,25H,10H2,1H3/b5-2+.
What are the key properties of methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?
methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 402.32 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethoxy)-2-hydroxy-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 163207569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).