3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione

C25H26ClNO4 — CID 138961605

IUPAC3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione
SMILESCC(=O)C(=C(C)Nc1ccc(C)cc1)C(C(=O)c1ccc(Cl)cc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C25H26ClNO4/c1-14-6-12-21(13-7-14)27-15(2)22(16(3)28)24(23(17(4)29)18(5)30)25(31)19-8-10-20(26)11-9-19/h6-13,23-24,27H,1-5H3
InChIKeyMHALDRYGYSZPGZ-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.22
Rot. Bonds9

About 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione

3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione (PubChem CID 138961605) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione.

Molecular Properties

Compound Name3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione
PubChem CID138961605
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione
SMILESCC(=O)C(=C(C)Nc1ccc(C)cc1)C(C(=O)c1ccc(Cl)cc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C25H26ClNO4/c1-14-6-12-21(13-7-14)27-15(2)22(16(3)28)24(23(17(4)29)18(5)30)25(31)19-8-10-20(26)11-9-19/h6-13,23-24,27H,1-5H3
InChIKeyMHALDRYGYSZPGZ-UHFFFAOYSA-N
XLogP5.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
N-(4-chlorophenyl)-3-methyl-2,4-bis(4-methylphenyl)-4-oxobutanamide
CID 10740078
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
4-chloro-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 2989490
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
N-[1-chloro-2-(4-chlorophenyl)-2-oxoethyl]-4-methylbenzamide
CID 23583750
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
N-(4-methylphenyl)acetamide
CID 7684
dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 7321821
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione?
The IUPAC name of 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione (CID 138961605) is 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione.
What is the SMILES notation for 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione?
The canonical SMILES for 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione is CC(=O)C(=C(C)Nc1ccc(C)cc1)C(C(=O)c1ccc(Cl)cc1)C(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione?
The InChIKey is MHALDRYGYSZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-14-6-12-21(13-7-14)27-15(2)22(16(3)28)24(23(17(4)29)18(5)30)25(31)19-8-10-20(26)11-9-19/h6-13,23-24,27H,1-5H3.
What are the key properties of 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione?
3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione has a molecular weight of 439.94 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-(4-chlorobenzoyl)-5-[1-(4-methylanilino)ethylidene]heptane-2,6-dione is sourced from PubChem (CID 138961605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).