methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate

C12H11FO4 — CID 71428752

IUPACmethyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)OC(C)=O
InChIInChI=1S/C12H11FO4/c1-8(14)17-11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-7H,1-2H3
InChIKeyWYSCOPYNYNPIBS-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate

methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 71428752) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate
PubChem CID71428752
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Namemethyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)OC(C)=O
InChIInChI=1S/C12H11FO4/c1-8(14)17-11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-7H,1-2H3
InChIKeyWYSCOPYNYNPIBS-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Desmethoxyyangonin
CID 5273621
Asnipyrone B
CID 56679815
methyl (2E)-3-(4-fluorophenyl)prop-2-enoate
CID 958751
Dehydrogoniothalamin
CID 9964365
Nigerapyrone F
CID 53493848
Nigerapyrone G
CID 53493849
Nigerapyrone H
CID 53493850
Lehualide F
CID 54728953
2H-Pyran-2-one, 6-[2-E-(4-tolyl)ethenyl]-4-methoxy-
CID 5377028
6-Styryl-2h-pyran-2-one
CID 6610142
Methyl (E)-3-fluorocinnamate
CID 13415099
4-methoxy-6-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyran-2-one
CID 5849520

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate (CID 71428752) is methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate is COC(=O)C(=Cc1ccc(F)cc1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is WYSCOPYNYNPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4/c1-8(14)17-11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-7H,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate?
methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 238.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 71428752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).