N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine

C26H27NO4 — CID 135002530

IUPACN-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine
SMILESCOc1cc2c(cc1OC)C(Oc1ccccc1)(c1ccccc1)O/C2=N\C(C)(C)C
InChIInChI=1S/C26H27NO4/c1-25(2,3)27-24-20-16-22(28-4)23(29-5)17-21(20)26(31-24,18-12-8-6-9-13-18)30-19-14-10-7-11-15-19/h6-17H,1-5H3/b27-24-
InChIKeyWMNDRQDGPPELLQ-PNHLSOANSA-N
MW417.51 g/mol
LogP5.56
Rot. Bonds5

About N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine

N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine (PubChem CID 135002530) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine.

Molecular Properties

Compound NameN-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine
PubChem CID135002530
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC NameN-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine
SMILESCOc1cc2c(cc1OC)C(Oc1ccccc1)(c1ccccc1)O/C2=N\C(C)(C)C
InChIInChI=1S/C26H27NO4/c1-25(2,3)27-24-20-16-22(28-4)23(29-5)17-21(20)26(31-24,18-12-8-6-9-13-18)30-19-14-10-7-11-15-19/h6-17H,1-5H3/b27-24-
InChIKeyWMNDRQDGPPELLQ-PNHLSOANSA-N
XLogP5.56
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine?
The IUPAC name of N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine (CID 135002530) is N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine.
What is the SMILES notation for N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine?
The canonical SMILES for N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine is COc1cc2c(cc1OC)C(Oc1ccccc1)(c1ccccc1)O/C2=N\C(C)(C)C.
What is the InChIKey of N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine?
The InChIKey is WMNDRQDGPPELLQ-PNHLSOANSA-N. The full InChI is InChI=1S/C26H27NO4/c1-25(2,3)27-24-20-16-22(28-4)23(29-5)17-21(20)26(31-24,18-12-8-6-9-13-18)30-19-14-10-7-11-15-19/h6-17H,1-5H3/b27-24-.
What are the key properties of N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine?
N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine has a molecular weight of 417.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine is sourced from PubChem (CID 135002530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).