1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine

C24H29N2O2P — CID 76558150

IUPAC1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine
SMILESCOCOc1c(C)cc(C(C)(C)C)cc1Pc1ccccc1C=Nn1cccc1
InChIInChI=1S/C24H29N2O2P/c1-18-14-20(24(2,3)4)15-22(23(18)28-17-27-5)29-21-11-7-6-10-19(21)16-25-26-12-8-9-13-26/h6-16,29H,17H2,1-5H3
InChIKeyGEWMJNNLMDKYQE-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.59
Rot. Bonds7

About 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine

1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine (PubChem CID 76558150) has the molecular formula C24H29N2O2P and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine.

Molecular Properties

Compound Name1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine
PubChem CID76558150
Molecular FormulaC24H29N2O2P
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine
SMILESCOCOc1c(C)cc(C(C)(C)C)cc1Pc1ccccc1C=Nn1cccc1
InChIInChI=1S/C24H29N2O2P/c1-18-14-20(24(2,3)4)15-22(23(18)28-17-27-5)29-21-11-7-6-10-19(21)16-25-26-12-8-9-13-26/h6-16,29H,17H2,1-5H3
InChIKeyGEWMJNNLMDKYQE-UHFFFAOYSA-N
XLogP4.59
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.59
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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Related Compounds

(E)-1-[2-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
CID 88969196
(E)-1-[2-[3-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]hexan-3-ylphosphanyl]phenyl]-N-pyrrol-1-ylmethanimine
CID 89356720
2-tert-butyl-4-methyl-6-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanylphenol
CID 76558159
2-tert-butyl-4-methyl-6-[2-[(E)-piperidin-1-yliminomethyl]phenyl]phosphanylphenol;4-tert-butyl-2-methyl-6-[2-[(E)-piperidin-1-yliminomethyl]phenyl]phosphanylphenol;2,4-ditert-butyl-6-[2-[(E)-piperidin-1-yliminomethyl]phenyl]phosphanylphenol;2-methyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;2-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol
CID 172960859
(E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine
CID 89356571
1-[2-[2-(methoxymethoxy)phenyl]phosphanylphenyl]-N-piperidin-1-ylmethanimine
CID 76558485
1-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;1-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;1-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;1-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;N-methyl-1-[2-(5-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]methanimine
CID 159625807
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
1-[2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]phosphanylphenyl]ethanone;1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]ethanone;1-[2-(3,5-dimethyl-2-methylperoxyphenyl)phosphanylphenyl]ethanone;1-[2-[2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]ethanone;1-[2-[2-(methoxymethoxy)-5-methylphenyl]phosphanylphenyl]ethanone;1-[2-[2-(methoxymethoxy)phenyl]phosphanylphenyl]ethanone
CID 158345655
2-[3-tert-butyl-2-(methoxymethoxy)-5-methylphenyl]phosphanyl-N,N-dimethylaniline;2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanyl-N,N-dimethylaniline;2-[2-(methoxymethoxy)-3,5-dimethylphenyl]phosphanyl-N,N-dimethylaniline;2-[2-(methoxymethoxy)-3-methylphenyl]phosphanyl-N,N-dimethylaniline;2-[2-(methoxymethoxy)-5-methylphenyl]phosphanyl-N,N-dimethylaniline;2-[2-(methoxymethoxy)phenyl]phosphanyl-N,N-dimethylaniline
CID 159998079
[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]-[2-(piperidin-1-ylmethyl)phenyl]phosphane;[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]-[2-(piperidin-1-ylmethyl)phenyl]phosphane;[2-(methoxymethoxy)-3-methylphenyl]-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane;[2-(methoxymethoxy)-5-methylphenyl]-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane;[2-(methoxymethoxy)phenyl]-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 159295518
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine?
The IUPAC name of 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine (CID 76558150) is 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine.
What is the SMILES notation for 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine?
The canonical SMILES for 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine is COCOc1c(C)cc(C(C)(C)C)cc1Pc1ccccc1C=Nn1cccc1.
What is the InChIKey of 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine?
The InChIKey is GEWMJNNLMDKYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O2P/c1-18-14-20(24(2,3)4)15-22(23(18)28-17-27-5)29-21-11-7-6-10-19(21)16-25-26-12-8-9-13-26/h6-16,29H,17H2,1-5H3.
What are the key properties of 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine?
1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine has a molecular weight of 408.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]phosphanylphenyl]-N-pyrrol-1-ylmethanimine is sourced from PubChem (CID 76558150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).