1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole

C25H38N2O — CID 21415287

IUPAC1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole
SMILESCCCCCCCCCCCCOC(/C=C/c1ccccc1)Cn1ccnc1
InChIInChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-14-21-28-25(22-27-20-19-26-23-27)18-17-24-15-12-11-13-16-24/h11-13,15-20,23,25H,2-10,14,21-22H2,1H3/b18-17+
InChIKeyZWTCHUIWZHGBAR-ISLYRVAYSA-N
MW382.59 g/mol
LogP6.90
Rot. Bonds16

About 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole

1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole (PubChem CID 21415287) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole.

Molecular Properties

Compound Name1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole
PubChem CID21415287
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole
SMILESCCCCCCCCCCCCOC(/C=C/c1ccccc1)Cn1ccnc1
InChIInChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-14-21-28-25(22-27-20-19-26-23-27)18-17-24-15-12-11-13-16-24/h11-13,15-20,23,25H,2-10,14,21-22H2,1H3/b18-17+
InChIKeyZWTCHUIWZHGBAR-ISLYRVAYSA-N
XLogP6.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.90
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole?
The IUPAC name of 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole (CID 21415287) is 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole.
What is the SMILES notation for 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole?
The canonical SMILES for 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole is CCCCCCCCCCCCOC(/C=C/c1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole?
The InChIKey is ZWTCHUIWZHGBAR-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-14-21-28-25(22-27-20-19-26-23-27)18-17-24-15-12-11-13-16-24/h11-13,15-20,23,25H,2-10,14,21-22H2,1H3/b18-17+.
What are the key properties of 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole?
1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole has a molecular weight of 382.59 g/mol, XLogP of 6.90, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole is sourced from PubChem (CID 21415287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).