(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate

C19H21NO2 — CID 146169640

IUPAC(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate
SMILESC=CC[N+](C)(/C(=C(\[O-])OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-4-15-20(2,17-13-9-6-10-14-17)18(19(21)22-3)16-11-7-5-8-12-16/h4-14H,1,15H2,2-3H3/b19-18+
InChIKeyRMBNNRIFFTTZQQ-VHEBQXMUSA-N
MW295.38 g/mol
LogP3.14
Rot. Bonds6

About (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate

(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate (PubChem CID 146169640) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate.

Molecular Properties

Compound Name(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate
PubChem CID146169640
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate
SMILESC=CC[N+](C)(/C(=C(\[O-])OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-4-15-20(2,17-13-9-6-10-14-17)18(19(21)22-3)16-11-7-5-8-12-16/h4-14H,1,15H2,2-3H3/b19-18+
InChIKeyRMBNNRIFFTTZQQ-VHEBQXMUSA-N
XLogP3.14
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate?
The IUPAC name of (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate (CID 146169640) is (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate.
What is the SMILES notation for (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate?
The canonical SMILES for (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate is C=CC[N+](C)(/C(=C(\[O-])OC)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate?
The InChIKey is RMBNNRIFFTTZQQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H21NO2/c1-4-15-20(2,17-13-9-6-10-14-17)18(19(21)22-3)16-11-7-5-8-12-16/h4-14H,1,15H2,2-3H3/b19-18+.
What are the key properties of (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate?
(E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate has a molecular weight of 295.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-2-(methyl-phenyl-prop-2-enylazaniumyl)-2-phenylethenolate is sourced from PubChem (CID 146169640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).