6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one

C21H23NO5 — CID 89138209

IUPAC6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCC(=C\c1ccc([N+](=O)[O-])cc1)/C=C(\C)CCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,23H,5,10H2,1-4H3/b13-11+,14-12+
InChIKeyUERDCRYIPVUCBM-PHEQNACWSA-N
MW369.42 g/mol
LogP4.85
Rot. Bonds6

About 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one

6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one (PubChem CID 89138209) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one
PubChem CID89138209
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCC(=C\c1ccc([N+](=O)[O-])cc1)/C=C(\C)CCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,23H,5,10H2,1-4H3/b13-11+,14-12+
InChIKeyUERDCRYIPVUCBM-PHEQNACWSA-N
XLogP4.85
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one (CID 89138209) is 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one is CC(=C\c1ccc([N+](=O)[O-])cc1)/C=C(\C)CCc1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one?
The InChIKey is UERDCRYIPVUCBM-PHEQNACWSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,23H,5,10H2,1-4H3/b13-11+,14-12+.
What are the key properties of 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one?
6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one has a molecular weight of 369.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5E)-3,5-dimethyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-hydroxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 89138209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).