(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine

C30H41N2O2P — CID 89356720

IUPAC(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
SMILESCCCC(CC)(Pc1ccccc1/C=N/n1cccc1)c1cc(C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C30H41N2O2P/c1-8-16-30(9-2,26-20-23(3)19-25(29(4,5)6)28(26)34-22-33-7)35-27-15-11-10-14-24(27)21-31-32-17-12-13-18-32/h10-15,17-21,35H,8-9,16,22H2,1-7H3/b31-21+
InChIKeyVFEJVWGSBMXFPA-NJZRLIGZSA-N
MW492.64 g/mol
LogP7.37
Rot. Bonds11

About (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine

(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine (PubChem CID 89356720) has the molecular formula C30H41N2O2P and a molecular weight of 492.64 g/mol. Its IUPAC name is (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine.

Molecular Properties

Compound Name(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
PubChem CID89356720
Molecular FormulaC30H41N2O2P
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC Name(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
SMILESCCCC(CC)(Pc1ccccc1/C=N/n1cccc1)c1cc(C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C30H41N2O2P/c1-8-16-30(9-2,26-20-23(3)19-25(29(4,5)6)28(26)34-22-33-7)35-27-15-11-10-14-24(27)21-31-32-17-12-13-18-32/h10-15,17-21,35H,8-9,16,22H2,1-7H3/b31-21+
InChIKeyVFEJVWGSBMXFPA-NJZRLIGZSA-N
XLogP7.37
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
The IUPAC name of (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine (CID 89356720) is (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine.
What is the SMILES notation for (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
The canonical SMILES for (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine is CCCC(CC)(Pc1ccccc1/C=N/n1cccc1)c1cc(C)cc(C(C)(C)C)c1OCOC.
What is the InChIKey of (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
The InChIKey is VFEJVWGSBMXFPA-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H41N2O2P/c1-8-16-30(9-2,26-20-23(3)19-25(29(4,5)6)28(26)34-22-33-7)35-27-15-11-10-14-24(27)21-31-32-17-12-13-18-32/h10-15,17-21,35H,8-9,16,22H2,1-7H3/b31-21+.
What are the key properties of (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine has a molecular weight of 492.64 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine is sourced from PubChem (CID 89356720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).