4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one

C32H30N2O6 — CID 86577248

IUPAC4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one
SMILESCOc1cc(/C=C/C=C/C=C/C2C=CC=N2)oc(=O)c1.COc1cc(/C=C/C=C/C=C/C2C=CC=N2)oc(=O)c1
InChIInChI=1S/2C16H15NO3/c2*1-19-15-11-14(20-16(18)12-15)9-5-3-2-4-7-13-8-6-10-17-13/h2*2-13H,1H3/b2*3-2+,7-4+,9-5+
InChIKeyFTUNYTGUXZHXCH-DFEZTGMSSA-N
MW538.60 g/mol
LogP5.57
Rot. Bonds10

About 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one

4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one (PubChem CID 86577248) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one
PubChem CID86577248
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one
SMILESCOc1cc(/C=C/C=C/C=C/C2C=CC=N2)oc(=O)c1.COc1cc(/C=C/C=C/C=C/C2C=CC=N2)oc(=O)c1
InChIInChI=1S/2C16H15NO3/c2*1-19-15-11-14(20-16(18)12-15)9-5-3-2-4-7-13-8-6-10-17-13/h2*2-13H,1H3/b2*3-2+,7-4+,9-5+
InChIKeyFTUNYTGUXZHXCH-DFEZTGMSSA-N
XLogP5.57
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one (CID 86577248) is 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one is COc1cc(/C=C/C=C/C=C/C2C=CC=N2)oc(=O)c1.COc1cc(/C=C/C=C/C=C/C2C=CC=N2)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one?
The InChIKey is FTUNYTGUXZHXCH-DFEZTGMSSA-N. The full InChI is InChI=1S/2C16H15NO3/c2*1-19-15-11-14(20-16(18)12-15)9-5-3-2-4-7-13-8-6-10-17-13/h2*2-13H,1H3/b2*3-2+,7-4+,9-5+.
What are the key properties of 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one?
4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one has a molecular weight of 538.60 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one is sourced from PubChem (CID 86577248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).