[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate

C16H11F3O3 — CID 69400219

IUPAC[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccccc1O)OC(F)(F)c1ccccc1F
InChIInChI=1S/C16H11F3O3/c17-13-7-3-2-6-12(13)16(18,19)22-15(21)10-9-11-5-1-4-8-14(11)20/h1-10,20H
InChIKeyWKFLFECKIBQKKA-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.84
Rot. Bonds4

About [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate

[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate (PubChem CID 69400219) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate
PubChem CID69400219
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccccc1O)OC(F)(F)c1ccccc1F
InChIInChI=1S/C16H11F3O3/c17-13-7-3-2-6-12(13)16(18,19)22-15(21)10-9-11-5-1-4-8-14(11)20/h1-10,20H
InChIKeyWKFLFECKIBQKKA-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate (CID 69400219) is [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccccc1O)OC(F)(F)c1ccccc1F.
What is the InChIKey of [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate?
The InChIKey is WKFLFECKIBQKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-13-7-3-2-6-12(13)16(18,19)22-15(21)10-9-11-5-1-4-8-14(11)20/h1-10,20H.
What are the key properties of [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate?
[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate has a molecular weight of 308.26 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 69400219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).