2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C18H19NO4 — CID 101251096

IUPAC2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESC/C=C/C=C/C1=NC2(CC2c2ccc(OC)c(OC)c2)C(=O)O1
InChIInChI=1S/C18H19NO4/c1-4-5-6-7-16-19-18(17(20)23-16)11-13(18)12-8-9-14(21-2)15(10-12)22-3/h4-10,13H,11H2,1-3H3/b5-4+,7-6+
InChIKeyXPDNOGHJRIOXAD-YTXTXJHMSA-N
MW313.35 g/mol
LogP3.02
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 101251096) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID101251096
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESC/C=C/C=C/C1=NC2(CC2c2ccc(OC)c(OC)c2)C(=O)O1
InChIInChI=1S/C18H19NO4/c1-4-5-6-7-16-19-18(17(20)23-16)11-13(18)12-8-9-14(21-2)15(10-12)22-3/h4-10,13H,11H2,1-3H3/b5-4+,7-6+
InChIKeyXPDNOGHJRIOXAD-YTXTXJHMSA-N
XLogP3.02
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 101251096) is 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is C/C=C/C=C/C1=NC2(CC2c2ccc(OC)c(OC)c2)C(=O)O1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is XPDNOGHJRIOXAD-YTXTXJHMSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-5-6-7-16-19-18(17(20)23-16)11-13(18)12-8-9-14(21-2)15(10-12)22-3/h4-10,13H,11H2,1-3H3/b5-4+,7-6+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 313.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 101251096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).