3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline

C23H18N2O3 — CID 142897921

IUPAC3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
SMILESCNc1ccc(OC)c(-c2nc3cc(-c4cc5ccccc5o4)ccc3o2)c1
InChIInChI=1S/C23H18N2O3/c1-24-16-8-10-20(26-2)17(13-16)23-25-18-11-15(7-9-21(18)28-23)22-12-14-5-3-4-6-19(14)27-22/h3-13,24H,1-2H3
InChIKeyJJLKJWYFLAPPEU-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.96
Rot. Bonds4

About 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline

3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline (PubChem CID 142897921) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline.

Molecular Properties

Compound Name3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
PubChem CID142897921
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
SMILESCNc1ccc(OC)c(-c2nc3cc(-c4cc5ccccc5o4)ccc3o2)c1
InChIInChI=1S/C23H18N2O3/c1-24-16-8-10-20(26-2)17(13-16)23-25-18-11-15(7-9-21(18)28-23)22-12-14-5-3-4-6-19(14)27-22/h3-13,24H,1-2H3
InChIKeyJJLKJWYFLAPPEU-UHFFFAOYSA-N
XLogP5.96
TPSA60.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
The IUPAC name of 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline (CID 142897921) is 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline.
What is the SMILES notation for 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
The canonical SMILES for 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline is CNc1ccc(OC)c(-c2nc3cc(-c4cc5ccccc5o4)ccc3o2)c1.
What is the InChIKey of 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
The InChIKey is JJLKJWYFLAPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-24-16-8-10-20(26-2)17(13-16)23-25-18-11-15(7-9-21(18)28-23)22-12-14-5-3-4-6-19(14)27-22/h3-13,24H,1-2H3.
What are the key properties of 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline has a molecular weight of 370.41 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzofuran-2-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline is sourced from PubChem (CID 142897921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).