4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline

C25H29NO3 — CID 44546960

IUPAC4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2cc3cc(OCC4CCOC(C)(C)C4)ccc3o2)cc1
InChIInChI=1S/C25H29NO3/c1-25(2)16-19(12-13-28-25)17-27-22-10-11-24-20(14-22)15-23(29-24)9-6-18-4-7-21(26-3)8-5-18/h4-11,14-15,19,26H,12-13,16-17H2,1-3H3/b9-6+
InChIKeyFYCGFBIATGNKJA-RMKNXTFCSA-N
MW391.51 g/mol
LogP6.23
Rot. Bonds6

About 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline

4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline (PubChem CID 44546960) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline
PubChem CID44546960
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2cc3cc(OCC4CCOC(C)(C)C4)ccc3o2)cc1
InChIInChI=1S/C25H29NO3/c1-25(2)16-19(12-13-28-25)17-27-22-10-11-24-20(14-22)15-23(29-24)9-6-18-4-7-21(26-3)8-5-18/h4-11,14-15,19,26H,12-13,16-17H2,1-3H3/b9-6+
InChIKeyFYCGFBIATGNKJA-RMKNXTFCSA-N
XLogP6.23
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline (CID 44546960) is 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline is CNc1ccc(/C=C/c2cc3cc(OCC4CCOC(C)(C)C4)ccc3o2)cc1.
What is the InChIKey of 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline?
The InChIKey is FYCGFBIATGNKJA-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H29NO3/c1-25(2)16-19(12-13-28-25)17-27-22-10-11-24-20(14-22)15-23(29-24)9-6-18-4-7-21(26-3)8-5-18/h4-11,14-15,19,26H,12-13,16-17H2,1-3H3/b9-6+.
What are the key properties of 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline?
4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline has a molecular weight of 391.51 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[(2,2-dimethyloxan-4-yl)methoxy]-1-benzofuran-2-yl]ethenyl]-N-methylaniline is sourced from PubChem (CID 44546960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).