(4-methylphenyl) 1-benzofuran-2-carboxylate

C16H12O3 — CID 725716

IUPAC(4-methylphenyl) 1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C16H12O3/c1-11-6-8-13(9-7-11)18-16(17)15-10-12-4-2-3-5-14(12)19-15/h2-10H,1H3
InChIKeyYTLBFPKIYGJKSK-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.96
Rot. Bonds2

About (4-methylphenyl) 1-benzofuran-2-carboxylate

(4-methylphenyl) 1-benzofuran-2-carboxylate (PubChem CID 725716) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-methylphenyl) 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-benzofuran-2-carboxylate
PubChem CID725716
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name(4-methylphenyl) 1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C16H12O3/c1-11-6-8-13(9-7-11)18-16(17)15-10-12-4-2-3-5-14(12)19-15/h2-10H,1H3
InChIKeyYTLBFPKIYGJKSK-UHFFFAOYSA-N
XLogP3.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.96
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 (4-methylphenyl) 1-benzofuran-2-carboxylate?
The IUPAC name of (4-methylphenyl) 1-benzofuran-2-carboxylate (CID 725716) is (4-methylphenyl) 1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-benzofuran-2-carboxylate is Cc1ccc(OC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of (4-methylphenyl) 1-benzofuran-2-carboxylate?
The InChIKey is YTLBFPKIYGJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-11-6-8-13(9-7-11)18-16(17)15-10-12-4-2-3-5-14(12)19-15/h2-10H,1H3.
What are the key properties of (4-methylphenyl) 1-benzofuran-2-carboxylate?
(4-methylphenyl) 1-benzofuran-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-benzofuran-2-carboxylate is sourced from PubChem (CID 725716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).