imidazol-1-yl-(2-octadecoxyphenyl)methanone

C28H44N2O2 — CID 58661296

IUPACimidazol-1-yl-(2-octadecoxyphenyl)methanone
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)n1ccnc1
InChIInChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-32-27-21-18-17-20-26(27)28(31)30-23-22-29-25-30/h17-18,20-23,25H,2-16,19,24H2,1H3
InChIKeyKDAXOTIGYOCOHK-UHFFFAOYSA-N
MW440.67 g/mol
LogP8.21
Rot. Bonds19

About imidazol-1-yl-(2-octadecoxyphenyl)methanone

imidazol-1-yl-(2-octadecoxyphenyl)methanone (PubChem CID 58661296) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is imidazol-1-yl-(2-octadecoxyphenyl)methanone.

Molecular Properties

Compound Nameimidazol-1-yl-(2-octadecoxyphenyl)methanone
PubChem CID58661296
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Nameimidazol-1-yl-(2-octadecoxyphenyl)methanone
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)n1ccnc1
InChIInChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-32-27-21-18-17-20-26(27)28(31)30-23-22-29-25-30/h17-18,20-23,25H,2-16,19,24H2,1H3
InChIKeyKDAXOTIGYOCOHK-UHFFFAOYSA-N
XLogP8.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-hexoxyphenyl)prop-1-enyl]imidazole
CID 70426848
1-[2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
CID 4459
N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
CID 67412141
1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole
CID 174953338
1-imidazol-1-yl-1-(2-pentoxyphenyl)-N-piperidin-1-ylmethanimine
CID 67412800
1-[(Z)-1-(2-butoxyphenyl)-2-ethylsulfanylethenyl]imidazole
CID 10425029
1-[2-methyl-1-(2-propoxyphenyl)prop-1-enyl]imidazole
CID 3007515
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
dodecyl 2-dodecoxybenzoate
CID 57240468
magnesium bis(2-decoxybenzoate)
CID 70413847

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-(2-octadecoxyphenyl)methanone?
The IUPAC name of imidazol-1-yl-(2-octadecoxyphenyl)methanone (CID 58661296) is imidazol-1-yl-(2-octadecoxyphenyl)methanone.
What is the SMILES notation for imidazol-1-yl-(2-octadecoxyphenyl)methanone?
The canonical SMILES for imidazol-1-yl-(2-octadecoxyphenyl)methanone is CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)n1ccnc1.
What is the InChIKey of imidazol-1-yl-(2-octadecoxyphenyl)methanone?
The InChIKey is KDAXOTIGYOCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-32-27-21-18-17-20-26(27)28(31)30-23-22-29-25-30/h17-18,20-23,25H,2-16,19,24H2,1H3.
What are the key properties of imidazol-1-yl-(2-octadecoxyphenyl)methanone?
imidazol-1-yl-(2-octadecoxyphenyl)methanone has a molecular weight of 440.67 g/mol, XLogP of 8.21, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-(2-octadecoxyphenyl)methanone is sourced from PubChem (CID 58661296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).