(E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine

C20H22NO3P — CID 177448875

IUPAC(E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine
SMILESCCOP(=O)(C/N=C/c1c2ccccc2cc2ccccc12)OCC
InChIInChI=1S/C20H22NO3P/c1-3-23-25(22,24-4-2)15-21-14-20-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)20/h5-14H,3-4,15H2,1-2H3/b21-14+
InChIKeyBYLWBERNRFFKCF-KGENOOAVSA-N
MW355.37 g/mol
LogP5.64
Rot. Bonds7

About (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine

(E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine (PubChem CID 177448875) has the molecular formula C20H22NO3P and a molecular weight of 355.37 g/mol. Its IUPAC name is (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine.

Molecular Properties

Compound Name(E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine
PubChem CID177448875
Molecular FormulaC20H22NO3P
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine
SMILESCCOP(=O)(C/N=C/c1c2ccccc2cc2ccccc12)OCC
InChIInChI=1S/C20H22NO3P/c1-3-23-25(22,24-4-2)15-21-14-20-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)20/h5-14H,3-4,15H2,1-2H3/b21-14+
InChIKeyBYLWBERNRFFKCF-KGENOOAVSA-N
XLogP5.64
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[2,2-Bis(diethoxyphosphoryl)ethenyl]anthracene
CID 130362615
N-(9-Anthracenylmethylene)methanamine
CID 12484162
Diethyl [(anthracen-9-YL)methyl]phosphonate
CID 20327773
1-anthracen-9-yl-N-ethylmethanimine
CID 101069422
(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine
CID 138984335
2-Diethoxyphosphoryl-1-(2-ethylphenyl)naphthalene
CID 11187768
(E)-N-(2,2-Dimethoxyethyl)-1-(phenanthren-2-yl)methanimine
CID 13572469
(E)-N-(diethoxyphosphorylmethyl)-1-naphthalen-1-ylmethanimine
CID 13740529
(E)-1-(Anthracen-9-yl)-N-butylmethanimine
CID 71330803
2-Diethoxyphosphoryl-1-(2-methylphenyl)naphthalene
CID 85851132
2-Diethoxyphosphoryl-1-(2-ethenylphenyl)naphthalene
CID 102106650
(r)-2-((Anthracen-10-yl)methyleneamino)butan-1-ol
CID 129729405

Frequently Asked Questions

What is the IUPAC name of (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine?
The IUPAC name of (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine (CID 177448875) is (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine.
What is the SMILES notation for (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine?
The canonical SMILES for (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine is CCOP(=O)(C/N=C/c1c2ccccc2cc2ccccc12)OCC.
What is the InChIKey of (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine?
The InChIKey is BYLWBERNRFFKCF-KGENOOAVSA-N. The full InChI is InChI=1S/C20H22NO3P/c1-3-23-25(22,24-4-2)15-21-14-20-18-11-7-5-9-16(18)13-17-10-6-8-12-19(17)20/h5-14H,3-4,15H2,1-2H3/b21-14+.
What are the key properties of (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine?
(E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine has a molecular weight of 355.37 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-anthracen-9-yl-N-(diethoxyphosphorylmethyl)methanimine is sourced from PubChem (CID 177448875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).