ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate

C14H14Cl2O4 — CID 140649239

IUPACethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate
SMILESC=C(Cc1ccc(Cl)c(OC(C)=O)c1Cl)C(=O)OCC
InChIInChI=1S/C14H14Cl2O4/c1-4-19-14(18)8(2)7-10-5-6-11(15)13(12(10)16)20-9(3)17/h5-6H,2,4,7H2,1,3H3
InChIKeyHYMCNCCJKZJCRP-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate

ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate (PubChem CID 140649239) has the molecular formula C14H14Cl2O4 and a molecular weight of 317.17 g/mol. Its IUPAC name is ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate
PubChem CID140649239
Molecular FormulaC14H14Cl2O4
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Nameethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate
SMILESC=C(Cc1ccc(Cl)c(OC(C)=O)c1Cl)C(=O)OCC
InChIInChI=1S/C14H14Cl2O4/c1-4-19-14(18)8(2)7-10-5-6-11(15)13(12(10)16)20-9(3)17/h5-6H,2,4,7H2,1,3H3
InChIKeyHYMCNCCJKZJCRP-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.58
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

(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
[3,5-dichloro-2-(1-ethoxyethenyl)-4-pyridinyl] acetate
CID 175565462
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
ethyl 2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 171030260
ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
(2,6-diethylphenyl) acetate
CID 23273842
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate
CID 14870004
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
(2,3,6-trichlorophenyl) pentanoate
CID 154038193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate (CID 140649239) is ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate is C=C(Cc1ccc(Cl)c(OC(C)=O)c1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate?
The InChIKey is HYMCNCCJKZJCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O4/c1-4-19-14(18)8(2)7-10-5-6-11(15)13(12(10)16)20-9(3)17/h5-6H,2,4,7H2,1,3H3.
What are the key properties of ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate?
ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate has a molecular weight of 317.17 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-acetyloxy-2,4-dichlorophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 140649239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).