[(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium

C19H20BF2NO4 — CID 139197823

IUPAC[(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium
SMILESCOc1ccc(/C(C=[N+](C)C)=C2/O[B-](F)(F)Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C19H20BF2NO4/c1-23(2)12-17(13-5-7-14(24-3)8-6-13)19-16-10-9-15(25-4)11-18(16)26-20(21,22)27-19/h5-12H,1-4H3/b19-17+
InChIKeyPMIIIZWWGBBOOZ-HTXNQAPBSA-N
MW375.18 g/mol
LogP3.70
Rot. Bonds4

About [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium

[(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium (PubChem CID 139197823) has the molecular formula C19H20BF2NO4 and a molecular weight of 375.18 g/mol. Its IUPAC name is [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium.

Molecular Properties

Compound Name[(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium
PubChem CID139197823
Molecular FormulaC19H20BF2NO4
Molecular Weight375.18 g/mol
Exact Mass375.15
IUPAC Name[(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium
SMILESCOc1ccc(/C(C=[N+](C)C)=C2/O[B-](F)(F)Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C19H20BF2NO4/c1-23(2)12-17(13-5-7-14(24-3)8-6-13)19-16-10-9-15(25-4)11-18(16)26-20(21,22)27-19/h5-12H,1-4H3/b19-17+
InChIKeyPMIIIZWWGBBOOZ-HTXNQAPBSA-N
XLogP3.70
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium?
The IUPAC name of [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium (CID 139197823) is [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium.
What is the SMILES notation for [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium?
The canonical SMILES for [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium is COc1ccc(/C(C=[N+](C)C)=C2/O[B-](F)(F)Oc3cc(OC)ccc32)cc1.
What is the InChIKey of [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium?
The InChIKey is PMIIIZWWGBBOOZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C19H20BF2NO4/c1-23(2)12-17(13-5-7-14(24-3)8-6-13)19-16-10-9-15(25-4)11-18(16)26-20(21,22)27-19/h5-12H,1-4H3/b19-17+.
What are the key properties of [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium?
[(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium has a molecular weight of 375.18 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(3,3-difluoro-9-methoxy-2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-trien-5-ylidene)-2-(4-methoxyphenyl)ethylidene]-dimethylazanium is sourced from PubChem (CID 139197823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).