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

C29H27NO5 — CID 58249515

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4ccc(C)cc4)cc3)c2cc1OC
InChIInChI=1S/C29H27NO5/c1-19-4-6-20(7-5-19)14-22(31)16-23(32)15-21-8-10-24(11-9-21)35-27-12-13-30-26-18-29(34-3)28(33-2)17-25(26)27/h4-13,17-18H,14-16H2,1-3H3
InChIKeyRNSDQSXFYBOQEH-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.67
Rot. Bonds10

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

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione (PubChem CID 58249515) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
PubChem CID58249515
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4ccc(C)cc4)cc3)c2cc1OC
InChIInChI=1S/C29H27NO5/c1-19-4-6-20(7-5-19)14-22(31)16-23(32)15-21-8-10-24(11-9-21)35-27-12-13-30-26-18-29(34-3)28(33-2)17-25(26)27/h4-13,17-18H,14-16H2,1-3H3
InChIKeyRNSDQSXFYBOQEH-UHFFFAOYSA-N
XLogP5.67
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480
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-[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
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
2-(3,4-dimethoxyphenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 152648895
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
2-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]acetic acid
CID 71122818
1-cyclohexyl-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-sulfanylidenepentan-2-one
CID 58249457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione (CID 58249515) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione is COc1cc2nccc(Oc3ccc(CC(=O)CC(=O)Cc4ccc(C)cc4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?
The InChIKey is RNSDQSXFYBOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-19-4-6-20(7-5-19)14-22(31)16-23(32)15-21-8-10-24(11-9-21)35-27-12-13-30-26-18-29(34-3)28(33-2)17-25(26)27/h4-13,17-18H,14-16H2,1-3H3.
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione has a molecular weight of 469.54 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione is sourced from PubChem (CID 58249515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).