3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one

C21H17NO3 — CID 2844883

IUPAC3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one
SMILESCOc1ccc(NC2(c3ccccc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H17NO3/c1-24-17-13-11-16(12-14-17)22-21(15-7-3-2-4-8-15)19-10-6-5-9-18(19)20(23)25-21/h2-14,22H,1H3
InChIKeyJCMQLWPRURKMRA-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.18
Rot. Bonds4

About 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one

3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one (PubChem CID 2844883) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one
PubChem CID2844883
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one
SMILESCOc1ccc(NC2(c3ccccc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H17NO3/c1-24-17-13-11-16(12-14-17)22-21(15-7-3-2-4-8-15)19-10-6-5-9-18(19)20(23)25-21/h2-14,22H,1H3
InChIKeyJCMQLWPRURKMRA-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one?
The IUPAC name of 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one (CID 2844883) is 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one?
The canonical SMILES for 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one is COc1ccc(NC2(c3ccccc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one?
The InChIKey is JCMQLWPRURKMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-24-17-13-11-16(12-14-17)22-21(15-7-3-2-4-8-15)19-10-6-5-9-18(19)20(23)25-21/h2-14,22H,1H3.
What are the key properties of 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one?
3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one has a molecular weight of 331.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-3-phenyl-2-benzofuran-1-one is sourced from PubChem (CID 2844883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).