(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C17H13FO4 — CID 175109275

IUPAC(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H13FO4/c1-12(19)21-15-8-5-13(6-9-15)7-10-17(20)22-16-4-2-3-14(18)11-16/h2-11H,1H3/b10-7+
InChIKeyMBAXCDWSVQFROI-JXMROGBWSA-N
MW300.29 g/mol
LogP3.37
Rot. Bonds4

About (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate

(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 175109275) has the molecular formula C17H13FO4 and a molecular weight of 300.29 g/mol. Its IUPAC name is (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID175109275
Molecular FormulaC17H13FO4
Molecular Weight300.29 g/mol
Exact Mass300.08
IUPAC Name(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C17H13FO4/c1-12(19)21-15-8-5-13(6-9-15)7-10-17(20)22-16-4-2-3-14(18)11-16/h2-11H,1H3/b10-7+
InChIKeyMBAXCDWSVQFROI-JXMROGBWSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.37
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

(4-iodophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7924352
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(4-chloro-3-methylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 917955
(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917954
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 175109275) is (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is MBAXCDWSVQFROI-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13FO4/c1-12(19)21-15-8-5-13(6-9-15)7-10-17(20)22-16-4-2-3-14(18)11-16/h2-11H,1H3/b10-7+.
What are the key properties of (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 300.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 175109275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).