1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole

C20H19ClN2O — CID 3007528

IUPAC1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole
SMILESCCC=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1
InChIInChI=1S/C20H19ClN2O/c1-2-6-19(23-12-11-22-15-23)18-13-17(21)9-10-20(18)24-14-16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3
InChIKeyWSICPZVXIGSDQT-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.41
Rot. Bonds6

About 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole

1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole (PubChem CID 3007528) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole.

Molecular Properties

Compound Name1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole
PubChem CID3007528
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole
SMILESCCC=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1
InChIInChI=1S/C20H19ClN2O/c1-2-6-19(23-12-11-22-15-23)18-13-17(21)9-10-20(18)24-14-16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3
InChIKeyWSICPZVXIGSDQT-UHFFFAOYSA-N
XLogP5.41
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole?
The IUPAC name of 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole (CID 3007528) is 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole.
What is the SMILES notation for 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole?
The canonical SMILES for 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole is CCC=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1.
What is the InChIKey of 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole?
The InChIKey is WSICPZVXIGSDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-2-6-19(23-12-11-22-15-23)18-13-17(21)9-10-20(18)24-14-16-7-4-3-5-8-16/h3-13,15H,2,14H2,1H3.
What are the key properties of 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole?
1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole has a molecular weight of 338.84 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-phenylmethoxyphenyl)but-1-enyl]imidazole is sourced from PubChem (CID 3007528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).