ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate

C21H25ClO2 — CID 17938

IUPACethyl 2-benzyl-2-(4-chlorophenyl)hexanoate
SMILESCCCCC(Cc1ccccc1)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3
InChIKeyAPANIFBWNHZMSZ-UHFFFAOYSA-N
MW344.88 g/mol
LogP5.57
Rot. Bonds8

About ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate

ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate (PubChem CID 17938) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-(4-chlorophenyl)hexanoate
PubChem CID17938
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Nameethyl 2-benzyl-2-(4-chlorophenyl)hexanoate
SMILESCCCCC(Cc1ccccc1)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3
InChIKeyAPANIFBWNHZMSZ-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
4-Biphenylylacetic acid ethyl ester
CID 26436
1-(p-Chlorophenyl)cyclobutanecarboxylic acid
CID 602761
1-(4-Chlorophenyl)cyclopentanecarboxylic acid
CID 97447
1-(p-Chlorophenyl)cyclopropanecarboxylic acid
CID 98606
Ethyl (4-chlorophenyl)acetate
CID 84177
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
Ethyl diphenylacetate
CID 226748
Methyl (2-chlorophenyl)acetate
CID 93683
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
Methyl 4-chlorophenylacetate
CID 104196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate?
The IUPAC name of ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate (CID 17938) is ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate.
What is the SMILES notation for ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate?
The canonical SMILES for ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate is CCCCC(Cc1ccccc1)(C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate?
The InChIKey is APANIFBWNHZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate?
ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate has a molecular weight of 344.88 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-(4-chlorophenyl)hexanoate is sourced from PubChem (CID 17938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).