1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine

C17H22NO3P — CID 89161116

IUPAC1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine
SMILESCCOP(=O)(Cc1ccc(/N=C/C2=CC=CC2)cc1)OCC
InChIInChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)14-16-9-11-17(12-10-16)18-13-15-7-5-6-8-15/h5-7,9-13H,3-4,8,14H2,1-2H3/b18-13+
InChIKeyKWZPTFVOMUAOSF-QGOAFFKASA-N
MW319.34 g/mol
LogP5.04
Rot. Bonds8

About 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine

1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine (PubChem CID 89161116) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine
PubChem CID89161116
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine
SMILESCCOP(=O)(Cc1ccc(/N=C/C2=CC=CC2)cc1)OCC
InChIInChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)14-16-9-11-17(12-10-16)18-13-15-7-5-6-8-15/h5-7,9-13H,3-4,8,14H2,1-2H3/b18-13+
InChIKeyKWZPTFVOMUAOSF-QGOAFFKASA-N
XLogP5.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.34
LogP ≤ 55.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine (CID 89161116) is 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine is CCOP(=O)(Cc1ccc(/N=C/C2=CC=CC2)cc1)OCC.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine?
The InChIKey is KWZPTFVOMUAOSF-QGOAFFKASA-N. The full InChI is InChI=1S/C17H22NO3P/c1-3-20-22(19,21-4-2)14-16-9-11-17(12-10-16)18-13-15-7-5-6-8-15/h5-7,9-13H,3-4,8,14H2,1-2H3/b18-13+.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine?
1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine has a molecular weight of 319.34 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-yl-N-[4-(diethoxyphosphorylmethyl)phenyl]methanimine is sourced from PubChem (CID 89161116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).