N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide

C27H23F2N3O6 — CID 22935461

IUPACN-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(OC)C(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C27H23F2N3O6/c1-35-23-13-18-21(14-24(23)36-2)30-11-10-22(18)38-17-7-5-16(6-8-17)31-26(33)25(37-3)27(34)32-20-9-4-15(28)12-19(20)29/h4-14,25H,1-3H3,(H,31,33)(H,32,34)
InChIKeyKLSOZBDIPIFHQL-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.91
Rot. Bonds9

About N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide

N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide (PubChem CID 22935461) has the molecular formula C27H23F2N3O6 and a molecular weight of 523.49 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
PubChem CID22935461
Molecular FormulaC27H23F2N3O6
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC NameN-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(OC)C(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIInChI=1S/C27H23F2N3O6/c1-35-23-13-18-21(14-24(23)36-2)30-11-10-22(18)38-17-7-5-16(6-8-17)31-26(33)25(37-3)27(34)32-20-9-4-15(28)12-19(20)29/h4-14,25H,1-3H3,(H,31,33)(H,32,34)
InChIKeyKLSOZBDIPIFHQL-UHFFFAOYSA-N
XLogP4.91
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22936794
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
CID 142651684
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-(2,3-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11270888
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione
CID 58249497
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-(2,5-dimethoxyphenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 22132728
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide?
The IUPAC name of N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide (CID 22935461) is N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide?
The canonical SMILES for N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide is COc1cc2nccc(Oc3ccc(NC(=O)C(OC)C(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC.
What is the InChIKey of N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide?
The InChIKey is KLSOZBDIPIFHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O6/c1-35-23-13-18-21(14-24(23)36-2)30-11-10-22(18)38-17-7-5-16(6-8-17)31-26(33)25(37-3)27(34)32-20-9-4-15(28)12-19(20)29/h4-14,25H,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide?
N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide has a molecular weight of 523.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide is sourced from PubChem (CID 22935461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).