2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide

C23H16Cl3NO3 — CID 5466907

IUPAC2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide
SMILESO=C(COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C23H16Cl3NO3/c24-17-9-7-16(8-10-17)21(28)13-6-15-4-11-18(12-5-15)30-14-22(29)27-23-19(25)2-1-3-20(23)26/h1-13H,14H2,(H,27,29)/b13-6+
InChIKeyZVIFVIRKAXWYIL-AWNIVKPZSA-N
MW460.74 g/mol
LogP6.56
Rot. Bonds7

About 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide

2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 5466907) has the molecular formula C23H16Cl3NO3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide
PubChem CID5466907
Molecular FormulaC23H16Cl3NO3
Molecular Weight460.74 g/mol
Exact Mass459.02
IUPAC Name2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide
SMILESO=C(COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C23H16Cl3NO3/c24-17-9-7-16(8-10-17)21(28)13-6-15-4-11-18(12-5-15)30-14-22(29)27-23-19(25)2-1-3-20(23)26/h1-13H,14H2,(H,27,29)/b13-6+
InChIKeyZVIFVIRKAXWYIL-AWNIVKPZSA-N
XLogP6.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide (CID 5466907) is 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide is O=C(COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is ZVIFVIRKAXWYIL-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H16Cl3NO3/c24-17-9-7-16(8-10-17)21(28)13-6-15-4-11-18(12-5-15)30-14-22(29)27-23-19(25)2-1-3-20(23)26/h1-13H,14H2,(H,27,29)/b13-6+.
What are the key properties of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide?
2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 460.74 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 5466907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).