3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one

C22H19NO3 — CID 19245192

IUPAC3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one
SMILESCOc1ccc(N(Cc2ccccc2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H19NO3/c1-25-18-13-11-17(12-14-18)23(15-16-7-3-2-4-8-16)21-19-9-5-6-10-20(19)22(24)26-21/h2-14,21H,15H2,1H3
InChIKeyFOZYQWSOCCGKIU-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.57
Rot. Bonds5

About 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one

3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one (PubChem CID 19245192) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one
PubChem CID19245192
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one
SMILESCOc1ccc(N(Cc2ccccc2)C2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H19NO3/c1-25-18-13-11-17(12-14-18)23(15-16-7-3-2-4-8-16)21-19-9-5-6-10-20(19)22(24)26-21/h2-14,21H,15H2,1H3
InChIKeyFOZYQWSOCCGKIU-UHFFFAOYSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one (CID 19245192) is 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one is COc1ccc(N(Cc2ccccc2)C2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one?
The InChIKey is FOZYQWSOCCGKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-25-18-13-11-17(12-14-18)23(15-16-7-3-2-4-8-16)21-19-9-5-6-10-20(19)22(24)26-21/h2-14,21H,15H2,1H3.
What are the key properties of 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one?
3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one has a molecular weight of 345.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-4-methoxyanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 19245192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).