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

C29H25F2NO6 — CID 58249497

IUPAC1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)C(OC)C(=O)Cc4ccc(F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C29H25F2NO6/c1-35-27-15-21-23(16-28(27)36-2)32-11-10-26(21)38-20-8-4-17(5-9-20)12-24(33)29(37-3)25(34)13-18-6-7-19(30)14-22(18)31/h4-11,14-16,29H,12-13H2,1-3H3
InChIKeyRDWWCJCVMGWDGS-UHFFFAOYSA-N
MW521.52 g/mol
LogP5.26
Rot. Bonds11

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

1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione (PubChem CID 58249497) has the molecular formula C29H25F2NO6 and a molecular weight of 521.52 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione
PubChem CID58249497
Molecular FormulaC29H25F2NO6
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)C(OC)C(=O)Cc4ccc(F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C29H25F2NO6/c1-35-27-15-21-23(16-28(27)36-2)32-11-10-26(21)38-20-8-4-17(5-9-20)12-24(33)29(37-3)25(34)13-18-6-7-19(30)14-22(18)31/h4-11,14-16,29H,12-13H2,1-3H3
InChIKeyRDWWCJCVMGWDGS-UHFFFAOYSA-N
XLogP5.26
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
CID 22935461
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
1-[5-(6,7-dimethoxyquinolin-4-yl)oxyindol-1-yl]-2-(4-fluorophenyl)ethanone
CID 58272935
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-methyl-2-pyridinyl)pentane-2,4-dione
CID 58249565
2-(3,4-dimethoxyphenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 152648895
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(3-hydroxyphenyl)pentane-2,4-dione
CID 58249480

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione (CID 58249497) is 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione is COc1cc2nccc(Oc3ccc(CC(=O)C(OC)C(=O)Cc4ccc(F)cc4F)cc3)c2cc1OC.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione?
The InChIKey is RDWWCJCVMGWDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2NO6/c1-35-27-15-21-23(16-28(27)36-2)32-11-10-26(21)38-20-8-4-17(5-9-20)12-24(33)29(37-3)25(34)13-18-6-7-19(30)14-22(18)31/h4-11,14-16,29H,12-13H2,1-3H3.
What are the key properties of 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione?
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione has a molecular weight of 521.52 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione is sourced from PubChem (CID 58249497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).