2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide

C23H22ClNO3 — CID 142824296

IUPAC2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide
SMILESC=C/C=C(\C(=C)C)N(C)C(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H22ClNO3/c1-5-9-20(16(2)3)25(4)22(26)15-28-21-13-12-18(24)14-19(21)23(27)17-10-7-6-8-11-17/h5-14H,1-2,15H2,3-4H3/b20-9+
InChIKeyZNVIIYFLCMEZNP-AWQFTUOYSA-N
MW395.89 g/mol
LogP5.05
Rot. Bonds8

About 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide

2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide (PubChem CID 142824296) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide
PubChem CID142824296
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide
SMILESC=C/C=C(\C(=C)C)N(C)C(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H22ClNO3/c1-5-9-20(16(2)3)25(4)22(26)15-28-21-13-12-18(24)14-19(21)23(27)17-10-7-6-8-11-17/h5-14H,1-2,15H2,3-4H3/b20-9+
InChIKeyZNVIIYFLCMEZNP-AWQFTUOYSA-N
XLogP5.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzoyl-4-chlorophenoxy)acetamide
CID 54259407
4-(2-benzoyl-4-chlorophenoxy)butanoic acid
CID 11522599
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
2-(2-acetyl-4-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 60758125
2-(2-benzoyl-4-chlorophenoxy)-N-[4-(methylsulfamoyl)phenyl]acetamide
CID 23149116
N-(2-benzoyl-4-chlorophenyl)-2-[(5-chloro-2-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 30168164
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 7893883
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695
1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
CID 103066099
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide?
The IUPAC name of 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide (CID 142824296) is 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide.
What is the SMILES notation for 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide?
The canonical SMILES for 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide is C=C/C=C(\C(=C)C)N(C)C(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide?
The InChIKey is ZNVIIYFLCMEZNP-AWQFTUOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-5-9-20(16(2)3)25(4)22(26)15-28-21-13-12-18(24)14-19(21)23(27)17-10-7-6-8-11-17/h5-14H,1-2,15H2,3-4H3/b20-9+.
What are the key properties of 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide?
2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide has a molecular weight of 395.89 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-4-chlorophenoxy)-N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide is sourced from PubChem (CID 142824296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).