phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C17H12Cl2O3 — CID 2528340

IUPACphenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)OCC(=O)c1ccccc1
InChIInChI=1S/C17H12Cl2O3/c18-14-8-6-12(10-15(14)19)7-9-17(21)22-11-16(20)13-4-2-1-3-5-13/h1-10H,11H2/b9-7+
InChIKeyHHTXUDBXXKTIJB-VQHVLOKHSA-N
MW335.19 g/mol
LogP4.43
Rot. Bonds5

About phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 2528340) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID2528340
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Namephenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)OCC(=O)c1ccccc1
InChIInChI=1S/C17H12Cl2O3/c18-14-8-6-12(10-15(14)19)7-9-17(21)22-11-16(20)13-4-2-1-3-5-13/h1-10H,11H2/b9-7+
InChIKeyHHTXUDBXXKTIJB-VQHVLOKHSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997303
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8531454
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8806229
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
CID 18419397
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528196
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 2528340) is phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)c(Cl)c1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is HHTXUDBXXKTIJB-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c18-14-8-6-12(10-15(14)19)7-9-17(21)22-11-16(20)13-4-2-1-3-5-13/h1-10H,11H2/b9-7+.
What are the key properties of phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 335.19 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2528340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).