(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate

C17H12Cl2O3 — CID 732601

IUPAC(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H12Cl2O3/c1-11(20)12-5-7-13(8-6-12)22-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,1H3/b10-9+
InChIKeyDCFRAUOOLKTDOV-MDZDMXLPSA-N
MW335.19 g/mol
LogP4.81
Rot. Bonds4

About (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate

(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate (PubChem CID 732601) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
PubChem CID732601
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Name(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H12Cl2O3/c1-11(20)12-5-7-13(8-6-12)22-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,1H3/b10-9+
InChIKeyDCFRAUOOLKTDOV-MDZDMXLPSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-acetylphenyl) (E)-3-(2-bromophenyl)prop-2-enoate
CID 8764071
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7741057
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
(E)-3-(2,6-dichlorophenyl)-1-[4-[(Z)-2-hydroxy-3-methylbut-1-enoxy]phenyl]prop-2-en-1-one
CID 141305455
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate (CID 732601) is (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate is CC(=O)c1ccc(OC(=O)/C=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?
The InChIKey is DCFRAUOOLKTDOV-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c1-11(20)12-5-7-13(8-6-12)22-17(21)10-9-14-15(18)3-2-4-16(14)19/h2-10H,1H3/b10-9+.
What are the key properties of (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?
(4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate has a molecular weight of 335.19 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 732601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).