4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one

C28H22N2O10 — CID 158493032

IUPAC4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one
SMILESCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1.COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1
InChIInChI=1S/2C14H11NO5/c2*1-19-13-8-12(20-14(16)9-13)7-4-10-2-5-11(6-3-10)15(17)18/h2*2-9H,1H3/b2*7-4+
InChIKeyHIXXBNALPXWTJW-YZMNHHIASA-N
MW546.49 g/mol
LogP5.45
Rot. Bonds8

About 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one

4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one (PubChem CID 158493032) has the molecular formula C28H22N2O10 and a molecular weight of 546.49 g/mol. Its IUPAC name is 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one
PubChem CID158493032
Molecular FormulaC28H22N2O10
Molecular Weight546.49 g/mol
Exact Mass546.13
IUPAC Name4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one
SMILESCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1.COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1
InChIInChI=1S/2C14H11NO5/c2*1-19-13-8-12(20-14(16)9-13)7-4-10-2-5-11(6-3-10)15(17)18/h2*2-9H,1H3/b2*7-4+
InChIKeyHIXXBNALPXWTJW-YZMNHHIASA-N
XLogP5.45
TPSA165.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-6-[(E)-2-(3-nitrophenyl)ethenyl]pyran-2-one
CID 10423415
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one (CID 158493032) is 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one is COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1.COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one?
The InChIKey is HIXXBNALPXWTJW-YZMNHHIASA-N. The full InChI is InChI=1S/2C14H11NO5/c2*1-19-13-8-12(20-14(16)9-13)7-4-10-2-5-11(6-3-10)15(17)18/h2*2-9H,1H3/b2*7-4+.
What are the key properties of 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one?
4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one has a molecular weight of 546.49 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one is sourced from PubChem (CID 158493032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).