[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate

C22H16O3 — CID 19189316

IUPAC[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C22H16O3/c1-15-6-8-16(9-7-15)17-10-12-19(13-11-17)24-22(23)21-14-18-4-2-3-5-20(18)25-21/h2-14H,1H3
InChIKeyXDSKQWWRLJDOPO-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.63
Rot. Bonds3

About [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate

[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate (PubChem CID 19189316) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
PubChem CID19189316
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1
InChIInChI=1S/C22H16O3/c1-15-6-8-16(9-7-15)17-10-12-19(13-11-17)24-22(23)21-14-18-4-2-3-5-20(18)25-21/h2-14H,1H3
InChIKeyXDSKQWWRLJDOPO-UHFFFAOYSA-N
XLogP5.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 33186848
(4-iodophenyl) 1-benzofuran-2-carboxylate
CID 1220129
dimethyl 5-(1-benzofuran-2-carbonyloxy)benzene-1,3-dicarboxylate
CID 8018328
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 7972415
[4-[benzenesulfonyl(methyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 7750186
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
(1-methylbenzimidazol-5-yl) 1-benzofuran-2-carboxylate
CID 71790638
1-(1-benzofuran-2-yl)ethanone
CID 15435
(4-phenylphenyl) 5-methylfuran-2-carboxylate
CID 16552041
(2-bromophenyl) 1-benzofuran-2-carboxylate
CID 17391637

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate (CID 19189316) is [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate is Cc1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate?
The InChIKey is XDSKQWWRLJDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c1-15-6-8-16(9-7-15)17-10-12-19(13-11-17)24-22(23)21-14-18-4-2-3-5-20(18)25-21/h2-14H,1H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate?
[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 19189316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).