[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate

C24H23NO8S — CID 10005603

IUPAC[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1cc(CC(OS(=O)(=O)c2ccc(C)cc2)/C(C)=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1
InChIInChI=1S/C24H23NO8S/c1-16-4-10-22(11-5-16)34(29,30)33-23(14-21-13-20(31-3)15-24(26)32-21)17(2)12-18-6-8-19(9-7-18)25(27)28/h4-13,15,23H,14H2,1-3H3/b17-12+
InChIKeyUCRGCLSUTYYNML-SFQUDFHCSA-N
MW485.51 g/mol
LogP4.29
Rot. Bonds9

About [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate

[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 10005603) has the molecular formula C24H23NO8S and a molecular weight of 485.51 g/mol. Its IUPAC name is [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate
PubChem CID10005603
Molecular FormulaC24H23NO8S
Molecular Weight485.51 g/mol
Exact Mass485.11
IUPAC Name[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate
SMILESCOc1cc(CC(OS(=O)(=O)c2ccc(C)cc2)/C(C)=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1
InChIInChI=1S/C24H23NO8S/c1-16-4-10-22(11-5-16)34(29,30)33-23(14-21-13-20(31-3)15-24(26)32-21)17(2)12-18-6-8-19(9-7-18)25(27)28/h4-13,15,23H,14H2,1-3H3/b17-12+
InChIKeyUCRGCLSUTYYNML-SFQUDFHCSA-N
XLogP4.29
TPSA125.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate (CID 10005603) is [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate is COc1cc(CC(OS(=O)(=O)c2ccc(C)cc2)/C(C)=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1.
What is the InChIKey of [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UCRGCLSUTYYNML-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H23NO8S/c1-16-4-10-22(11-5-16)34(29,30)33-23(14-21-13-20(31-3)15-24(26)32-21)17(2)12-18-6-8-19(9-7-18)25(27)28/h4-13,15,23H,14H2,1-3H3/b17-12+.
What are the key properties of [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate?
[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 485.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10005603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).