octyl 4-(2-chlorophenyl)benzoate

C21H25ClO2 — CID 13072337

IUPACoctyl 4-(2-chlorophenyl)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C21H25ClO2/c1-2-3-4-5-6-9-16-24-21(23)18-14-12-17(13-15-18)19-10-7-8-11-20(19)22/h7-8,10-15H,2-6,9,16H2,1H3
InChIKeyYMZACMHNDBPGRF-UHFFFAOYSA-N
MW344.88 g/mol
LogP6.52
Rot. Bonds9

About octyl 4-(2-chlorophenyl)benzoate

octyl 4-(2-chlorophenyl)benzoate (PubChem CID 13072337) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is octyl 4-(2-chlorophenyl)benzoate.

Molecular Properties

Compound Nameoctyl 4-(2-chlorophenyl)benzoate
PubChem CID13072337
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Nameoctyl 4-(2-chlorophenyl)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C21H25ClO2/c1-2-3-4-5-6-9-16-24-21(23)18-14-12-17(13-15-18)19-10-7-8-11-20(19)22/h7-8,10-15H,2-6,9,16H2,1H3
InChIKeyYMZACMHNDBPGRF-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
decyl 2-[4-(2-chlorophenyl)phenyl]acetate
CID 121325059
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl benzoate
CID 23235
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
triacontyl 4-methylbenzoate
CID 151561667
pentyl 4-(2-phenylbenzoyl)benzoate
CID 118469468

Frequently Asked Questions

What is the IUPAC name of octyl 4-(2-chlorophenyl)benzoate?
The IUPAC name of octyl 4-(2-chlorophenyl)benzoate (CID 13072337) is octyl 4-(2-chlorophenyl)benzoate.
What is the SMILES notation for octyl 4-(2-chlorophenyl)benzoate?
The canonical SMILES for octyl 4-(2-chlorophenyl)benzoate is CCCCCCCCOC(=O)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of octyl 4-(2-chlorophenyl)benzoate?
The InChIKey is YMZACMHNDBPGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-2-3-4-5-6-9-16-24-21(23)18-14-12-17(13-15-18)19-10-7-8-11-20(19)22/h7-8,10-15H,2-6,9,16H2,1H3.
What are the key properties of octyl 4-(2-chlorophenyl)benzoate?
octyl 4-(2-chlorophenyl)benzoate has a molecular weight of 344.88 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(2-chlorophenyl)benzoate is sourced from PubChem (CID 13072337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).