N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide

C22H31NO4 — CID 58078857

IUPACN-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
SMILESCC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-16(24)14-19(25)13-10-17-8-11-18(12-9-17)23-21(27)7-5-6-20(26)15-22(2,3)4/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,23,27)
InChIKeyUHLDFVUDRUCPPH-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.28
Rot. Bonds11

About N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide

N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide (PubChem CID 58078857) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide.

Molecular Properties

Compound NameN-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
PubChem CID58078857
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC NameN-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
SMILESCC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-16(24)14-19(25)13-10-17-8-11-18(12-9-17)23-21(27)7-5-6-20(26)15-22(2,3)4/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,23,27)
InChIKeyUHLDFVUDRUCPPH-UHFFFAOYSA-N
XLogP4.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
CID 171556867
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
CID 143668136
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide
CID 114310364
N,3-bis(4-methylphenyl)propanamide
CID 19220434
1-(4-iodophenyl)-6,6-dimethylheptan-4-one
CID 164972566
N-(4-heptylphenyl)heptanamide
CID 101077737
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
N'-hydroxy-N-[4-[4-(methylamino)-4-oxobutyl]phenyl]octanediamide
CID 126539842

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide?
The IUPAC name of N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide (CID 58078857) is N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide.
What is the SMILES notation for N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide?
The canonical SMILES for N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide is CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)CC(C)(C)C)cc1.
What is the InChIKey of N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide?
The InChIKey is UHLDFVUDRUCPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-16(24)14-19(25)13-10-17-8-11-18(12-9-17)23-21(27)7-5-6-20(26)15-22(2,3)4/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,23,27).
What are the key properties of N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide?
N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide has a molecular weight of 373.49 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide is sourced from PubChem (CID 58078857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).