(2,4,6-trichlorophenyl) 4-butylbenzoate

C17H15Cl3O2 — CID 91723724

IUPAC(2,4,6-trichlorophenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H15Cl3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-16-14(19)9-13(18)10-15(16)20/h5-10H,2-4H2,1H3
InChIKeyRIJKZQOBPHGURK-UHFFFAOYSA-N
MW357.66 g/mol
LogP6.21
Rot. Bonds5

About (2,4,6-trichlorophenyl) 4-butylbenzoate

(2,4,6-trichlorophenyl) 4-butylbenzoate (PubChem CID 91723724) has the molecular formula C17H15Cl3O2 and a molecular weight of 357.66 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-butylbenzoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-butylbenzoate
PubChem CID91723724
Molecular FormulaC17H15Cl3O2
Molecular Weight357.66 g/mol
Exact Mass356.01
IUPAC Name(2,4,6-trichlorophenyl) 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H15Cl3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-16-14(19)9-13(18)10-15(16)20/h5-10H,2-4H2,1H3
InChIKeyRIJKZQOBPHGURK-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-butylbenzoate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-butylbenzoate (CID 91723724) is (2,4,6-trichlorophenyl) 4-butylbenzoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-butylbenzoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-butylbenzoate?
The InChIKey is RIJKZQOBPHGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3O2/c1-2-3-4-11-5-7-12(8-6-11)17(21)22-16-14(19)9-13(18)10-15(16)20/h5-10H,2-4H2,1H3.
What are the key properties of (2,4,6-trichlorophenyl) 4-butylbenzoate?
(2,4,6-trichlorophenyl) 4-butylbenzoate has a molecular weight of 357.66 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-butylbenzoate is sourced from PubChem (CID 91723724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).