1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride

C21H22Cl2N2O — CID 67859829

IUPAC1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride
SMILESCCCCOc1cc(-n2ccnc2)ccc1C=Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C21H21ClN2O.ClH/c1-2-3-13-25-21-15-20(24-12-11-23-16-24)10-9-18(21)8-7-17-5-4-6-19(22)14-17;/h4-12,14-16H,2-3,13H2,1H3;1H
InChIKeyPGBXVWQSBIRRJX-UHFFFAOYSA-N
MW389.33 g/mol
LogP6.30
Rot. Bonds7

About 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride

1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride (PubChem CID 67859829) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride
PubChem CID67859829
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride
SMILESCCCCOc1cc(-n2ccnc2)ccc1C=Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C21H21ClN2O.ClH/c1-2-3-13-25-21-15-20(24-12-11-23-16-24)10-9-18(21)8-7-17-5-4-6-19(22)14-17;/h4-12,14-16H,2-3,13H2,1H3;1H
InChIKeyPGBXVWQSBIRRJX-UHFFFAOYSA-N
XLogP6.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride?
The IUPAC name of 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride (CID 67859829) is 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride?
The canonical SMILES for 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride is CCCCOc1cc(-n2ccnc2)ccc1C=Cc1cccc(Cl)c1.Cl.
What is the InChIKey of 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride?
The InChIKey is PGBXVWQSBIRRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O.ClH/c1-2-3-13-25-21-15-20(24-12-11-23-16-24)10-9-18(21)8-7-17-5-4-6-19(22)14-17;/h4-12,14-16H,2-3,13H2,1H3;1H.
What are the key properties of 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride?
1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride has a molecular weight of 389.33 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butoxy-4-[2-(3-chlorophenyl)ethenyl]phenyl]imidazole;hydrochloride is sourced from PubChem (CID 67859829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).