[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate

C11H8Cl2O4 — CID 91692780

IUPAC[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(OC(=O)C(Cl)Cl)c1
InChIInChI=1S/C11H8Cl2O4/c1-2-9(14)16-7-4-3-5-8(6-7)17-11(15)10(12)13/h2-6,10H,1H2
InChIKeyWYVGABTXIRVNHX-UHFFFAOYSA-N
MW275.09 g/mol
LogP2.49
Rot. Bonds4

About [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate

[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate (PubChem CID 91692780) has the molecular formula C11H8Cl2O4 and a molecular weight of 275.09 g/mol. Its IUPAC name is [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
PubChem CID91692780
Molecular FormulaC11H8Cl2O4
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Name[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(OC(=O)C(Cl)Cl)c1
InChIInChI=1S/C11H8Cl2O4/c1-2-9(14)16-7-4-3-5-8(6-7)17-11(15)10(12)13/h2-6,10H,1H2
InChIKeyWYVGABTXIRVNHX-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-carbonochloridoyloxyphenyl) prop-2-enoate
CID 174628554
[3-(2-chloroacetyl)oxyphenyl] 2,2-dichloroacetate
CID 91704655
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
(3-fluorophenyl) prop-2-enoate
CID 21098293
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
3-(3-hydroxyphenyl)phenol;[3-(3-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160578050
2-(3-prop-2-enoyloxyphenyl)propanoic acid
CID 142749581
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143
[3-(2-chlorophenyl)phenyl] prop-2-enoate
CID 174588124
[3-(4-chloro-N-(3-prop-2-enoyloxyphenyl)anilino)phenyl] prop-2-enoate
CID 59832753
CID 157452976
CID 157452976

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate?
The IUPAC name of [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate (CID 91692780) is [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate.
What is the SMILES notation for [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate?
The canonical SMILES for [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate is C=CC(=O)Oc1cccc(OC(=O)C(Cl)Cl)c1.
What is the InChIKey of [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate?
The InChIKey is WYVGABTXIRVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O4/c1-2-9(14)16-7-4-3-5-8(6-7)17-11(15)10(12)13/h2-6,10H,1H2.
What are the key properties of [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate?
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate has a molecular weight of 275.09 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate is sourced from PubChem (CID 91692780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).