1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one

C32H52N2O — CID 142779092

IUPAC1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one
SMILESCCCCCCCCCCCCCCC(CCC)C(=O)c1ccc(C(CCC)n2ccnc2)cc1
InChIInChI=1S/C32H52N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-29(18-5-2)32(35)30-23-21-28(22-24-30)31(19-6-3)34-26-25-33-27-34/h21-27,29,31H,4-20H2,1-3H3
InChIKeyKTOPVVSMZLSZMZ-UHFFFAOYSA-N
MW480.78 g/mol
LogP9.96
Rot. Bonds21

About 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one

1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one (PubChem CID 142779092) has the molecular formula C32H52N2O and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one.

Molecular Properties

Compound Name1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one
PubChem CID142779092
Molecular FormulaC32H52N2O
Molecular Weight480.78 g/mol
Exact Mass480.41
IUPAC Name1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one
SMILESCCCCCCCCCCCCCCC(CCC)C(=O)c1ccc(C(CCC)n2ccnc2)cc1
InChIInChI=1S/C32H52N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-29(18-5-2)32(35)30-23-21-28(22-24-30)31(19-6-3)34-26-25-33-27-34/h21-27,29,31H,4-20H2,1-3H3
InChIKeyKTOPVVSMZLSZMZ-UHFFFAOYSA-N
XLogP9.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-pentylphenyl)butyl]imidazole
CID 91168705
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
CID 54557825
1-[1-(4-methylphenyl)butyl]imidazole
CID 90765635
2-imidazol-1-yl-1-phenyldecan-1-one
CID 71385679
2-imidazol-1-yl-1-phenyltetradecan-1-one
CID 71365660
4-(1-imidazol-1-ylbutyl)benzonitrile
CID 14514362
1-[1-[4-(butoxymethyl)phenyl]butyl]imidazole
CID 14514380
1-[1-[4-(methoxymethyl)phenyl]butyl]imidazole
CID 14514379
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-imidazol-1-yltridecanoic acid
CID 69479791
1-octadecan-4-ylimidazole
CID 174516132
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one?
The IUPAC name of 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one (CID 142779092) is 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one.
What is the SMILES notation for 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one?
The canonical SMILES for 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one is CCCCCCCCCCCCCCC(CCC)C(=O)c1ccc(C(CCC)n2ccnc2)cc1.
What is the InChIKey of 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one?
The InChIKey is KTOPVVSMZLSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-29(18-5-2)32(35)30-23-21-28(22-24-30)31(19-6-3)34-26-25-33-27-34/h21-27,29,31H,4-20H2,1-3H3.
What are the key properties of 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one?
1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one has a molecular weight of 480.78 g/mol, XLogP of 9.96, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-imidazol-1-ylbutyl)phenyl]-2-propylhexadecan-1-one is sourced from PubChem (CID 142779092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).