benzyl 3-(4-chlorophenyl)-3-phenylpropanoate

C22H19ClO2 — CID 11416835

IUPACbenzyl 3-(4-chlorophenyl)-3-phenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C22H19ClO2/c23-20-13-11-19(12-14-20)21(18-9-5-2-6-10-18)15-22(24)25-16-17-7-3-1-4-8-17/h1-14,21H,15-16H2
InChIKeyVMGPGSHQUKIVBJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.61
Rot. Bonds6

About benzyl 3-(4-chlorophenyl)-3-phenylpropanoate

benzyl 3-(4-chlorophenyl)-3-phenylpropanoate (PubChem CID 11416835) has the molecular formula C22H19ClO2 and a molecular weight of 350.85 g/mol. Its IUPAC name is benzyl 3-(4-chlorophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(4-chlorophenyl)-3-phenylpropanoate
PubChem CID11416835
Molecular FormulaC22H19ClO2
Molecular Weight350.85 g/mol
Exact Mass350.11
IUPAC Namebenzyl 3-(4-chlorophenyl)-3-phenylpropanoate
SMILESO=C(CC(c1ccccc1)c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C22H19ClO2/c23-20-13-11-19(12-14-20)21(18-9-5-2-6-10-18)15-22(24)25-16-17-7-3-1-4-8-17/h1-14,21H,15-16H2
InChIKeyVMGPGSHQUKIVBJ-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-(4-chlorophenyl)benzoate
CID 1394484
ethyl 3-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzoate
CID 44143787
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
CID 118720709
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
CID 118720720
4-Chlorobenzyl benzoate
CID 74823
4-Chlorobenzoic acid, benzyl ester
CID 347939
Ethyl alpha-butyl-alpha-(4-chlorophenyl)benzenepropanoate
CID 17938
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
CID 100079
Benzenecarbothioic acid, 4-methyl-, S-((4-(4-chlorophenyl)tetrahydro-2-oxo-3-furanyl)methyl ester
CID 3062476
Methanone, (3-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)phenyl)phenyl-
CID 3067129
4-Chlorobenzyl 2-benzoylbenzoate
CID 1218431
(2-Oxo-1,2-diphenylethyl) 4-chlorobenzoate
CID 3602063

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-chlorophenyl)-3-phenylpropanoate?
The IUPAC name of benzyl 3-(4-chlorophenyl)-3-phenylpropanoate (CID 11416835) is benzyl 3-(4-chlorophenyl)-3-phenylpropanoate.
What is the SMILES notation for benzyl 3-(4-chlorophenyl)-3-phenylpropanoate?
The canonical SMILES for benzyl 3-(4-chlorophenyl)-3-phenylpropanoate is O=C(CC(c1ccccc1)c1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-chlorophenyl)-3-phenylpropanoate?
The InChIKey is VMGPGSHQUKIVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO2/c23-20-13-11-19(12-14-20)21(18-9-5-2-6-10-18)15-22(24)25-16-17-7-3-1-4-8-17/h1-14,21H,15-16H2.
What are the key properties of benzyl 3-(4-chlorophenyl)-3-phenylpropanoate?
benzyl 3-(4-chlorophenyl)-3-phenylpropanoate has a molecular weight of 350.85 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-chlorophenyl)-3-phenylpropanoate is sourced from PubChem (CID 11416835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).