(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate

C13H12F2O4 — CID 58391865

IUPAC(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
SMILESC=CC(=O)Oc1ccc(OC(=O)CC(C)(F)F)cc1
InChIInChI=1S/C13H12F2O4/c1-3-11(16)18-9-4-6-10(7-5-9)19-12(17)8-13(2,14)15/h3-7H,1,8H2,2H3
InChIKeyDOOWEKKDZVQFPK-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.73
Rot. Bonds5

About (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate

(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate (PubChem CID 58391865) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate.

Molecular Properties

Compound Name(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
PubChem CID58391865
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
SMILESC=CC(=O)Oc1ccc(OC(=O)CC(C)(F)F)cc1
InChIInChI=1S/C13H12F2O4/c1-3-11(16)18-9-4-6-10(7-5-9)19-12(17)8-13(2,14)15/h3-7H,1,8H2,2H3
InChIKeyDOOWEKKDZVQFPK-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
CID 68930141
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
(4-propanoylphenyl) prop-2-enoate
CID 86070287
[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
(4-butylphenyl) prop-2-enoate
CID 23635599

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate?
The IUPAC name of (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate (CID 58391865) is (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate.
What is the SMILES notation for (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate?
The canonical SMILES for (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate is C=CC(=O)Oc1ccc(OC(=O)CC(C)(F)F)cc1.
What is the InChIKey of (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate?
The InChIKey is DOOWEKKDZVQFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O4/c1-3-11(16)18-9-4-6-10(7-5-9)19-12(17)8-13(2,14)15/h3-7H,1,8H2,2H3.
What are the key properties of (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate?
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate has a molecular weight of 270.23 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate is sourced from PubChem (CID 58391865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).