[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate

C26H18O4 — CID 71769634

IUPAC[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate
SMILESCOc1ccc(-c2cc3c(OC(=O)c4cccc5ccccc45)cccc3o2)cc1
InChIInChI=1S/C26H18O4/c1-28-19-14-12-18(13-15-19)25-16-22-23(29-25)10-5-11-24(22)30-26(27)21-9-4-7-17-6-2-3-8-20(17)21/h2-16H,1H3
InChIKeyXFNWZQVXZKJPDP-UHFFFAOYSA-N
MW394.43 g/mol
LogP6.48
Rot. Bonds4

About [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate

[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate (PubChem CID 71769634) has the molecular formula C26H18O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate
PubChem CID71769634
Molecular FormulaC26H18O4
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Name[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate
SMILESCOc1ccc(-c2cc3c(OC(=O)c4cccc5ccccc45)cccc3o2)cc1
InChIInChI=1S/C26H18O4/c1-28-19-14-12-18(13-15-19)25-16-22-23(29-25)10-5-11-24(22)30-26(27)21-9-4-7-17-6-2-3-8-20(17)21/h2-16H,1H3
InChIKeyXFNWZQVXZKJPDP-UHFFFAOYSA-N
XLogP6.48
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate (CID 71769634) is [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate is COc1ccc(-c2cc3c(OC(=O)c4cccc5ccccc45)cccc3o2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate?
The InChIKey is XFNWZQVXZKJPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4/c1-28-19-14-12-18(13-15-19)25-16-22-23(29-25)10-5-11-24(22)30-26(27)21-9-4-7-17-6-2-3-8-20(17)21/h2-16H,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate?
[2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1-benzofuran-4-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 71769634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).