[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate

C20H18Cl2O4 — CID 118736219

IUPAC[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)CCOC(C)=O)cc1
InChIInChI=1S/C20H18Cl2O4/c1-13(23)26-10-9-16(11-15-3-6-17(21)12-19(15)22)20(24)14-4-7-18(25-2)8-5-14/h3-8,11-12H,9-10H2,1-2H3/b16-11+
InChIKeyAFQXZYSIGZKFJK-LFIBNONCSA-N
MW393.27 g/mol
LogP5.22
Rot. Bonds7

About [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate

[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate (PubChem CID 118736219) has the molecular formula C20H18Cl2O4 and a molecular weight of 393.27 g/mol. Its IUPAC name is [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate
PubChem CID118736219
Molecular FormulaC20H18Cl2O4
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)CCOC(C)=O)cc1
InChIInChI=1S/C20H18Cl2O4/c1-13(23)26-10-9-16(11-15-3-6-17(21)12-19(15)22)20(24)14-4-7-18(25-2)8-5-14/h3-8,11-12H,9-10H2,1-2H3/b16-11+
InChIKeyAFQXZYSIGZKFJK-LFIBNONCSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
CID 68543469
(Z)-3-(2,4-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83954749
2,4-dichlorobenzaldehyde;2-(4-methoxyphenyl)ethanamine
CID 23291615
[(Z)-4-chloro-5-(4-methoxyphenyl)pent-4-enyl] acetate
CID 138974364
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-4-methoxybenzamide
CID 55878941
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707
(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one
CID 142404394
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxybenzoyl)-1,3-thiazolidine-2,4-dione
CID 126843699

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate?
The IUPAC name of [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate (CID 118736219) is [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate.
What is the SMILES notation for [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate?
The canonical SMILES for [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate is COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)CCOC(C)=O)cc1.
What is the InChIKey of [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate?
The InChIKey is AFQXZYSIGZKFJK-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18Cl2O4/c1-13(23)26-10-9-16(11-15-3-6-17(21)12-19(15)22)20(24)14-4-7-18(25-2)8-5-14/h3-8,11-12H,9-10H2,1-2H3/b16-11+.
What are the key properties of [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate?
[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate has a molecular weight of 393.27 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate is sourced from PubChem (CID 118736219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).