(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine

C24H30NO4P — CID 138984335

IUPAC(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine
SMILESCCOP(=O)(/C=C/c1ccc2ccccc2c1C1=C(C)CCC/C1=N\OC)OCC
InChIInChI=1S/C24H30NO4P/c1-5-28-30(26,29-6-2)17-16-20-15-14-19-11-7-8-12-21(19)24(20)23-18(3)10-9-13-22(23)25-27-4/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3/b17-16+,25-22+
InChIKeyFZHBJNUJUXGAFR-AFDOQIGGSA-N
MW427.48 g/mol
LogP7.04
Rot. Bonds8

About (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine

(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine (PubChem CID 138984335) has the molecular formula C24H30NO4P and a molecular weight of 427.48 g/mol. Its IUPAC name is (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine
PubChem CID138984335
Molecular FormulaC24H30NO4P
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine
SMILESCCOP(=O)(/C=C/c1ccc2ccccc2c1C1=C(C)CCC/C1=N\OC)OCC
InChIInChI=1S/C24H30NO4P/c1-5-28-30(26,29-6-2)17-16-20-15-14-19-11-7-8-12-21(19)24(20)23-18(3)10-9-13-22(23)25-27-4/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3/b17-16+,25-22+
InChIKeyFZHBJNUJUXGAFR-AFDOQIGGSA-N
XLogP7.04
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphinic acid, (4,5-dihydro-3-(1-naphthalenyl)-5-isoxazolyl)methyl-
CID 3079425
Phosphonic acid, (4,5-dihydro-3-(1-naphthalenyl)-5-isoxazolyl)-
CID 3079434
2-[(E)-2-diethoxyphosphorylethenyl]naphthalene
CID 10637221
Diethyl [(anthracen-9-YL)methyl]phosphonate
CID 20327773
(E)-2-diethoxyphosphoryl-3-(2-naphthyl)prop-2-enenitrile
CID 5467571
Tetraethyl (naphthalene-2,6-diyldimethanediyl)bis(phosphonate)
CID 11304914
Tetraethyl (naphthalene-1,4-diyldimethanediyl)bis(phosphonate)
CID 11453115
diethyl [(E)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] phosphate
CID 24950500
(E)-1-(naphthalen-2-yl)ethan-1-one O-ethyl oxime
CID 52540016
diethyl [(Z)-1-naphthalen-2-ylpent-4-enylideneamino] phosphate
CID 102032189
2-[(E)-1-diethoxyphosphorylprop-1-en-2-yl]naphthalene
CID 102523073
2-[2,2-Bis(diethoxyphosphoryl)ethyl]naphthalene
CID 102527414

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine?
The IUPAC name of (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine (CID 138984335) is (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine.
What is the SMILES notation for (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine?
The canonical SMILES for (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine is CCOP(=O)(/C=C/c1ccc2ccccc2c1C1=C(C)CCC/C1=N\OC)OCC.
What is the InChIKey of (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine?
The InChIKey is FZHBJNUJUXGAFR-AFDOQIGGSA-N. The full InChI is InChI=1S/C24H30NO4P/c1-5-28-30(26,29-6-2)17-16-20-15-14-19-11-7-8-12-21(19)24(20)23-18(3)10-9-13-22(23)25-27-4/h7-8,11-12,14-17H,5-6,9-10,13H2,1-4H3/b17-16+,25-22+.
What are the key properties of (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine?
(E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine has a molecular weight of 427.48 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(E)-2-diethoxyphosphorylethenyl]naphthalen-1-yl]-N-methoxy-3-methylcyclohex-2-en-1-imine is sourced from PubChem (CID 138984335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).