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

C25H20Cl3NO3 — CID 5466906

IUPAC2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H20Cl3NO3/c1-25(2,24(31)29-23-20(27)4-3-5-21(23)28)32-19-13-6-16(7-14-19)8-15-22(30)17-9-11-18(26)12-10-17/h3-15H,1-2H3,(H,29,31)/b15-8+
InChIKeyKAGCQRGLNSLRDP-OVCLIPMQSA-N
MW488.80 g/mol
LogP7.34
Rot. Bonds7

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

2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide (PubChem CID 5466906) has the molecular formula C25H20Cl3NO3 and a molecular weight of 488.80 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide
PubChem CID5466906
Molecular FormulaC25H20Cl3NO3
Molecular Weight488.80 g/mol
Exact Mass487.05
IUPAC Name2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H20Cl3NO3/c1-25(2,24(31)29-23-20(27)4-3-5-21(23)28)32-19-13-6-16(7-14-19)8-15-22(30)17-9-11-18(26)12-10-17/h3-15H,1-2H3,(H,29,31)/b15-8+
InChIKeyKAGCQRGLNSLRDP-OVCLIPMQSA-N
XLogP7.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 57.34
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)-2-methylpropanamide?
The IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide (CID 5466906) is 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide.
What is the SMILES notation for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide?
The canonical SMILES for 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide is CC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide?
The InChIKey is KAGCQRGLNSLRDP-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H20Cl3NO3/c1-25(2,24(31)29-23-20(27)4-3-5-21(23)28)32-19-13-6-16(7-14-19)8-15-22(30)17-9-11-18(26)12-10-17/h3-15H,1-2H3,(H,29,31)/b15-8+.
What are the key properties of 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide?
2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2,6-dichlorophenyl)-2-methylpropanamide has a molecular weight of 488.80 g/mol, XLogP of 7.34, 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)-2-methylpropanamide is sourced from PubChem (CID 5466906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).