4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C26H26ClNO4 — CID 91267003

IUPAC4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C26H26ClNO4/c1-6-15-7-10-18(31-21-12-8-16-13-17(27)9-11-20(16)28-21)14-19(15)22-23(29)25(2,3)32-26(4,5)24(22)30/h7-14,22H,6H2,1-5H3
InChIKeyHERBKIOAVDUTPO-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.05
Rot. Bonds4

About 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91267003) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91267003
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C26H26ClNO4/c1-6-15-7-10-18(31-21-12-8-16-13-17(27)9-11-20(16)28-21)14-19(15)22-23(29)25(2,3)32-26(4,5)24(22)30/h7-14,22H,6H2,1-5H3
InChIKeyHERBKIOAVDUTPO-UHFFFAOYSA-N
XLogP6.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91267003) is 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2ccc3cc(Cl)ccc3n2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is HERBKIOAVDUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-6-15-7-10-18(31-21-12-8-16-13-17(27)9-11-20(16)28-21)14-19(15)22-23(29)25(2,3)32-26(4,5)24(22)30/h7-14,22H,6H2,1-5H3.
What are the key properties of 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 451.95 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91267003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).