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

C28H37N2O2P — CID 88969196

IUPAC(E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
SMILESCCC(C)(Pc1ccccc1/C=N/n1cccc1)c1cc(C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C28H37N2O2P/c1-8-28(6,24-18-21(2)17-23(27(3,4)5)26(24)32-20-31-7)33-25-14-10-9-13-22(25)19-29-30-15-11-12-16-30/h9-19,33H,8,20H2,1-7H3/b29-19+
InChIKeyRNMQQCVDNVHUCT-VUTHCHCSSA-N
MW464.59 g/mol
LogP6.59
Rot. Bonds9

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

(E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine (PubChem CID 88969196) has the molecular formula C28H37N2O2P and a molecular weight of 464.59 g/mol. Its IUPAC name is (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine.

Molecular Properties

Compound Name(E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
PubChem CID88969196
Molecular FormulaC28H37N2O2P
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name(E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
SMILESCCC(C)(Pc1ccccc1/C=N/n1cccc1)c1cc(C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C28H37N2O2P/c1-8-28(6,24-18-21(2)17-23(27(3,4)5)26(24)32-20-31-7)33-25-14-10-9-13-22(25)19-29-30-15-11-12-16-30/h9-19,33H,8,20H2,1-7H3/b29-19+
InChIKeyRNMQQCVDNVHUCT-VUTHCHCSSA-N
XLogP6.59
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.59
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-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
The IUPAC name of (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine (CID 88969196) is (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine.
What is the SMILES notation for (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
The canonical SMILES for (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine is CCC(C)(Pc1ccccc1/C=N/n1cccc1)c1cc(C)cc(C(C)(C)C)c1OCOC.
What is the InChIKey of (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
The InChIKey is RNMQQCVDNVHUCT-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H37N2O2P/c1-8-28(6,24-18-21(2)17-23(27(3,4)5)26(24)32-20-31-7)33-25-14-10-9-13-22(25)19-29-30-15-11-12-16-30/h9-19,33H,8,20H2,1-7H3/b29-19+.
What are the key properties of (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine?
(E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine has a molecular weight of 464.59 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine is sourced from PubChem (CID 88969196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).