dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate

C27H23NO6 — CID 132934509

IUPACdimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=CC(=O)C=C2)OC(/C=C/c2ccccc2)N1c1ccccc1
InChIInChI=1S/C27H23NO6/c1-32-25(30)23-24(26(31)33-2)28(20-11-7-4-8-12-20)22(14-13-19-9-5-3-6-10-19)34-27(23)17-15-21(29)16-18-27/h3-18,22H,1-2H3/b14-13+
InChIKeyJNVYVMKLPBWSJB-BUHFOSPRSA-N
MW457.48 g/mol
LogP3.60
Rot. Bonds5

About dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate

dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate (PubChem CID 132934509) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate
PubChem CID132934509
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Namedimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=CC(=O)C=C2)OC(/C=C/c2ccccc2)N1c1ccccc1
InChIInChI=1S/C27H23NO6/c1-32-25(30)23-24(26(31)33-2)28(20-11-7-4-8-12-20)22(14-13-19-9-5-3-6-10-19)34-27(23)17-15-21(29)16-18-27/h3-18,22H,1-2H3/b14-13+
InChIKeyJNVYVMKLPBWSJB-BUHFOSPRSA-N
XLogP3.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate?
The IUPAC name of dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate (CID 132934509) is dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate?
The canonical SMILES for dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C=CC(=O)C=C2)OC(/C=C/c2ccccc2)N1c1ccccc1.
What is the InChIKey of dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate?
The InChIKey is JNVYVMKLPBWSJB-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H23NO6/c1-32-25(30)23-24(26(31)33-2)28(20-11-7-4-8-12-20)22(14-13-19-9-5-3-6-10-19)34-27(23)17-15-21(29)16-18-27/h3-18,22H,1-2H3/b14-13+.
What are the key properties of dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate?
dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate has a molecular weight of 457.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxo-3-phenyl-2-[(E)-2-phenylethenyl]-1-oxa-3-azaspiro[5.5]undeca-4,7,10-triene-4,5-dicarboxylate is sourced from PubChem (CID 132934509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).