6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine

C44H47N3O7Si — CID 123665909

IUPAC6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine
SMILESC=C=N[Si](C)(C)C.N#C/N=C1\CC2(CCCOC2)Oc2ccc(Oc3ccccc3)cc21.O=C1CC2(CCCOC2)Oc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C20H18N2O3.C19H18O4.C5H11NSi/c21-14-22-18-12-20(9-4-10-23-13-20)25-19-8-7-16(11-17(18)19)24-15-5-2-1-3-6-15;20-17-12-19(9-4-10-21-13-19)23-18-8-7-15(11-16(17)18)22-14-5-2-1-3-6-14;1-5-6-7(2,3)4/h1-3,5-8,11H,4,9-10,12-13H2;1-3,5-8,11H,4,9-10,12-13H2;1H2,2-4H3/b22-18+;;
InChIKeyZQRYHTSSHUOBEE-OIWVIQBMSA-N
MW757.96 g/mol
LogP9.75
Rot. Bonds5

About 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine

6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine (PubChem CID 123665909) has the molecular formula C44H47N3O7Si and a molecular weight of 757.96 g/mol. Its IUPAC name is 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine.

Molecular Properties

Compound Name6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine
PubChem CID123665909
Molecular FormulaC44H47N3O7Si
Molecular Weight757.96 g/mol
Exact Mass757.32
IUPAC Name6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine
SMILESC=C=N[Si](C)(C)C.N#C/N=C1\CC2(CCCOC2)Oc2ccc(Oc3ccccc3)cc21.O=C1CC2(CCCOC2)Oc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C20H18N2O3.C19H18O4.C5H11NSi/c21-14-22-18-12-20(9-4-10-23-13-20)25-19-8-7-16(11-17(18)19)24-15-5-2-1-3-6-15;20-17-12-19(9-4-10-21-13-19)23-18-8-7-15(11-16(17)18)22-14-5-2-1-3-6-14;1-5-6-7(2,3)4/h1-3,5-8,11H,4,9-10,12-13H2;1-3,5-8,11H,4,9-10,12-13H2;1H2,2-4H3/b22-18+;;
InChIKeyZQRYHTSSHUOBEE-OIWVIQBMSA-N
XLogP9.75
TPSA120.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine with MolForge

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Related Compounds

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6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
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1'-[4-(3-methylphenoxy)phenyl]sulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
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CID 108758789
7-methoxyspiro[3H-chromene-2,4'-oxepane]-4-one
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6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
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6-phenylmethoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
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6-methoxyspiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207107
6-methoxy-1'-propan-2-ylspiro[3H-chromene-2,3'-piperidine]-4-one
CID 67986565
6-chloro-7-methyl-1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735196

Frequently Asked Questions

What is the IUPAC name of 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine?
The IUPAC name of 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine (CID 123665909) is 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine.
What is the SMILES notation for 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine?
The canonical SMILES for 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine is C=C=N[Si](C)(C)C.N#C/N=C1\CC2(CCCOC2)Oc2ccc(Oc3ccccc3)cc21.O=C1CC2(CCCOC2)Oc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine?
The InChIKey is ZQRYHTSSHUOBEE-OIWVIQBMSA-N. The full InChI is InChI=1S/C20H18N2O3.C19H18O4.C5H11NSi/c21-14-22-18-12-20(9-4-10-23-13-20)25-19-8-7-16(11-17(18)19)24-15-5-2-1-3-6-15;20-17-12-19(9-4-10-21-13-19)23-18-8-7-15(11-16(17)18)22-14-5-2-1-3-6-14;1-5-6-7(2,3)4/h1-3,5-8,11H,4,9-10,12-13H2;1-3,5-8,11H,4,9-10,12-13H2;1H2,2-4H3/b22-18+;;.
What are the key properties of 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine?
6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine has a molecular weight of 757.96 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine is sourced from PubChem (CID 123665909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).