2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one

C18H19NO6 — CID 56839902

IUPAC2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(/C=C/CC(O)c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C
InChIInChI=1S/C18H19NO6/c1-11-16(25-18(24-3)12(2)17(11)21)6-4-5-15(20)13-7-9-14(10-8-13)19(22)23/h4,6-10,15,20H,5H2,1-3H3/b6-4+
InChIKeyMYXJGFDMNXVERV-GQCTYLIASA-N
MW345.35 g/mol
LogP3.31
Rot. Bonds6

About 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one

2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one (PubChem CID 56839902) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
PubChem CID56839902
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(/C=C/CC(O)c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C
InChIInChI=1S/C18H19NO6/c1-11-16(25-18(24-3)12(2)17(11)21)6-4-5-15(20)13-7-9-14(10-8-13)19(22)23/h4,6-10,15,20H,5H2,1-3H3/b6-4+
InChIKeyMYXJGFDMNXVERV-GQCTYLIASA-N
XLogP3.31
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
CID 56840117
(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
CID 125476357
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol
CID 10978132
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one
CID 46898046

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one (CID 56839902) is 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one is COc1oc(/C=C/CC(O)c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C.
What is the InChIKey of 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
The InChIKey is MYXJGFDMNXVERV-GQCTYLIASA-N. The full InChI is InChI=1S/C18H19NO6/c1-11-16(25-18(24-3)12(2)17(11)21)6-4-5-15(20)13-7-9-14(10-8-13)19(22)23/h4,6-10,15,20H,5H2,1-3H3/b6-4+.
What are the key properties of 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one has a molecular weight of 345.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one is sourced from PubChem (CID 56839902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).