1-(4-chlorophenyl)ethyl 3-phenoxybenzoate

C21H17ClO3 — CID 71466952

IUPAC1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
SMILESCC(OC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3/c1-15(16-10-12-18(22)13-11-16)24-21(23)17-6-5-9-20(14-17)25-19-7-3-2-4-8-19/h2-15H,1H3
InChIKeyUAGQBTWQVNUYIA-UHFFFAOYSA-N
MW352.82 g/mol
LogP6.05
Rot. Bonds5

About 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate

1-(4-chlorophenyl)ethyl 3-phenoxybenzoate (PubChem CID 71466952) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
PubChem CID71466952
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
SMILESCC(OC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3/c1-15(16-10-12-18(22)13-11-16)24-21(23)17-6-5-9-20(14-17)25-19-7-3-2-4-8-19/h2-15H,1H3
InChIKeyUAGQBTWQVNUYIA-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl benzoate
CID 174857426
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
CID 88897133
CID 88897133
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7985171
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate?
The IUPAC name of 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate (CID 71466952) is 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate.
What is the SMILES notation for 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate?
The canonical SMILES for 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate is CC(OC(=O)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate?
The InChIKey is UAGQBTWQVNUYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-15(16-10-12-18(22)13-11-16)24-21(23)17-6-5-9-20(14-17)25-19-7-3-2-4-8-19/h2-15H,1H3.
What are the key properties of 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate?
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate has a molecular weight of 352.82 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethyl 3-phenoxybenzoate is sourced from PubChem (CID 71466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).