4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C26H26ClNO4 — CID 58061413

IUPAC4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1cc(Oc2ccc3cc(Cl)ccc3n2)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C26H26ClNO4/c1-6-15-14-18(31-21-12-7-16-13-17(27)8-11-20(16)28-21)9-10-19(15)22-23(29)25(2,3)32-26(4,5)24(22)30/h7-14,29H,6H2,1-5H3
InChIKeyHLWDXZCPEHQVIE-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.67
Rot. Bonds4

About 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061413) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061413
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1cc(Oc2ccc3cc(Cl)ccc3n2)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C26H26ClNO4/c1-6-15-14-18(31-21-12-7-16-13-17(27)8-11-20(16)28-21)9-10-19(15)22-23(29)25(2,3)32-26(4,5)24(22)30/h7-14,29H,6H2,1-5H3
InChIKeyHLWDXZCPEHQVIE-UHFFFAOYSA-N
XLogP6.67
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061413) is 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1cc(Oc2ccc3cc(Cl)ccc3n2)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is HLWDXZCPEHQVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-6-15-14-18(31-21-12-7-16-13-17(27)8-11-20(16)28-21)9-10-19(15)22-23(29)25(2,3)32-26(4,5)24(22)30/h7-14,29H,6H2,1-5H3.
What are the key properties of 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 451.95 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).