methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate

C13H13FO4 — CID 10705944

IUPACmethyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C13H13FO4/c1-8(13(16)17-3)12(18-9(2)15)10-4-6-11(14)7-5-10/h4-7,12H,1H2,2-3H3
InChIKeyVOKMZEJABNLUSJ-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.16
Rot. Bonds4

About methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate (PubChem CID 10705944) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate
PubChem CID10705944
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C13H13FO4/c1-8(13(16)17-3)12(18-9(2)15)10-4-6-11(14)7-5-10/h4-7,12H,1H2,2-3H3
InChIKeyVOKMZEJABNLUSJ-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Ethyl 3-phenylglycidate
CID 8469
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
1-Phenylethyl propionate
CID 8432
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
Benzyl methacrylate
CID 17236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate (CID 10705944) is methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate?
The InChIKey is VOKMZEJABNLUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-8(13(16)17-3)12(18-9(2)15)10-4-6-11(14)7-5-10/h4-7,12H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate has a molecular weight of 252.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 10705944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).