methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate

C27H23N3O5 — CID 139228392

IUPACmethyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)O[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccc(OC)cc3)CN12
InChIInChI=1S/C27H23N3O5/c1-33-22-15-13-21(14-16-22)30-18-29-23(17-24(31)34-2)26(32)35-27(29,20-11-7-4-8-12-20)25(28-30)19-9-5-3-6-10-19/h3-17H,18H2,1-2H3/b23-17-/t27-/m1/s1
InChIKeyOFQMPIFHAJIGBI-NVINZXKXSA-N
MW469.50 g/mol
LogP3.65
Rot. Bonds5

About methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate

methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate (PubChem CID 139228392) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate
PubChem CID139228392
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Namemethyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)O[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccc(OC)cc3)CN12
InChIInChI=1S/C27H23N3O5/c1-33-22-15-13-21(14-16-22)30-18-29-23(17-24(31)34-2)26(32)35-27(29,20-11-7-4-8-12-20)25(28-30)19-9-5-3-6-10-19/h3-17H,18H2,1-2H3/b23-17-/t27-/m1/s1
InChIKeyOFQMPIFHAJIGBI-NVINZXKXSA-N
XLogP3.65
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate (CID 139228392) is methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate is COC(=O)/C=C1/C(=O)O[C@]2(c3ccccc3)C(c3ccccc3)=NN(c3ccc(OC)cc3)CN12.
What is the InChIKey of methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate?
The InChIKey is OFQMPIFHAJIGBI-NVINZXKXSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-33-22-15-13-21(14-16-22)30-18-29-23(17-24(31)34-2)26(32)35-27(29,20-11-7-4-8-12-20)25(28-30)19-9-5-3-6-10-19/h3-17H,18H2,1-2H3/b23-17-/t27-/m1/s1.
What are the key properties of methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate?
methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate has a molecular weight of 469.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(8aR)-6-(4-methoxyphenyl)-2-oxo-8,8a-diphenyl-5H-[1,3]oxazolo[3,2-d][1,2,4]triazin-3-ylidene]acetate is sourced from PubChem (CID 139228392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).