1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione

C28H25NO6 — CID 58249480

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4cccc(O)c4)cc3)c2cc1OC
InChIInChI=1S/C28H25NO6/c1-33-27-16-24-25(17-28(27)34-2)29-11-10-26(24)35-23-8-6-18(7-9-23)12-21(31)15-22(32)14-19-4-3-5-20(30)13-19/h3-11,13,16-17,30H,12,14-15H2,1-2H3
InChIKeyGQGBCLGLUURVFE-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.06
Rot. Bonds10

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione (PubChem CID 58249480) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
PubChem CID58249480
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4cccc(O)c4)cc3)c2cc1OC
InChIInChI=1S/C28H25NO6/c1-33-27-16-24-25(17-28(27)34-2)29-11-10-26(24)35-23-8-6-18(7-9-23)12-21(31)15-22(32)14-19-4-3-5-20(30)13-19/h3-11,13,16-17,30H,12,14-15H2,1-2H3
InChIKeyGQGBCLGLUURVFE-UHFFFAOYSA-N
XLogP5.06
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
methyl 3-[5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2,4-dioxopentyl]benzoate
CID 58249424
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-methyl-2-pyridinyl)pentane-2,4-dione
CID 58249565
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
CID 58249507
2-(3,4-dimethoxyphenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 152648895
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
CID 59791994
2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
CID 59791998
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione (CID 58249480) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione is COc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4cccc(O)c4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione?
The InChIKey is GQGBCLGLUURVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-33-27-16-24-25(17-28(27)34-2)29-11-10-26(24)35-23-8-6-18(7-9-23)12-21(31)15-22(32)14-19-4-3-5-20(30)13-19/h3-11,13,16-17,30H,12,14-15H2,1-2H3.
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione has a molecular weight of 471.51 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 58249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).