4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H26ClNO6 — CID 58061127

IUPAC4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2C)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26ClNO6/c1-7-14-8-9-15(31-19-12-17(25)18(26(29)30)10-13(19)2)11-16(14)20-21(27)23(3,4)32-24(5,6)22(20)28/h8-12,27H,7H2,1-6H3
InChIKeyALLLIVXYUGZXMX-UHFFFAOYSA-N
MW459.93 g/mol
LogP6.34
Rot. Bonds5

About 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061127) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061127
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Name4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2C)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26ClNO6/c1-7-14-8-9-15(31-19-12-17(25)18(26(29)30)10-13(19)2)11-16(14)20-21(27)23(3,4)32-24(5,6)22(20)28/h8-12,27H,7H2,1-6H3
InChIKeyALLLIVXYUGZXMX-UHFFFAOYSA-N
XLogP6.34
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061127) is 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2C)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is ALLLIVXYUGZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-7-14-8-9-15(31-19-12-17(25)18(26(29)30)10-13(19)2)11-16(14)20-21(27)23(3,4)32-24(5,6)22(20)28/h8-12,27H,7H2,1-6H3.
What are the key properties of 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 459.93 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-2-methyl-4-nitrophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).