[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate

C24H19ClN2O2 — CID 57379487

IUPAC[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate
SMILESO=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O2/c25-22-12-10-20(11-13-22)23(16-27-15-14-26-17-27)29-24(28)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,17,23H,16H2
InChIKeyLHNOSDQVFGLDJT-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.80
Rot. Bonds6

About [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate

[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate (PubChem CID 57379487) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate
PubChem CID57379487
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate
SMILESO=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H19ClN2O2/c25-22-12-10-20(11-13-22)23(16-27-15-14-26-17-27)29-24(28)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,17,23H,16H2
InChIKeyLHNOSDQVFGLDJT-UHFFFAOYSA-N
XLogP5.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate?
The IUPAC name of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate (CID 57379487) is [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate is O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate?
The InChIKey is LHNOSDQVFGLDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c25-22-12-10-20(11-13-22)23(16-27-15-14-26-17-27)29-24(28)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,17,23H,16H2.
What are the key properties of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate?
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate has a molecular weight of 402.88 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate is sourced from PubChem (CID 57379487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).