(2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate

C21H13ClO3 — CID 71769897

IUPAC(2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate
SMILESO=C(Oc1cccc2oc(-c3ccccc3)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClO3/c22-16-11-9-15(10-12-16)21(23)25-19-8-4-7-18-17(19)13-20(24-18)14-5-2-1-3-6-14/h1-13H
InChIKeyYFLNSSJRHWOJFM-UHFFFAOYSA-N
MW348.79 g/mol
LogP5.97
Rot. Bonds3

About (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate

(2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate (PubChem CID 71769897) has the molecular formula C21H13ClO3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate
PubChem CID71769897
Molecular FormulaC21H13ClO3
Molecular Weight348.79 g/mol
Exact Mass348.06
IUPAC Name(2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate
SMILESO=C(Oc1cccc2oc(-c3ccccc3)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClO3/c22-16-11-9-15(10-12-16)21(23)25-19-8-4-7-18-17(19)13-20(24-18)14-5-2-1-3-6-14/h1-13H
InChIKeyYFLNSSJRHWOJFM-UHFFFAOYSA-N
XLogP5.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate?
The IUPAC name of (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate (CID 71769897) is (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate.
What is the SMILES notation for (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate?
The canonical SMILES for (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate is O=C(Oc1cccc2oc(-c3ccccc3)cc12)c1ccc(Cl)cc1.
What is the InChIKey of (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate?
The InChIKey is YFLNSSJRHWOJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO3/c22-16-11-9-15(10-12-16)21(23)25-19-8-4-7-18-17(19)13-20(24-18)14-5-2-1-3-6-14/h1-13H.
What are the key properties of (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate?
(2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate has a molecular weight of 348.79 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1-benzofuran-4-yl) 4-chlorobenzoate is sourced from PubChem (CID 71769897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).