N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide

C27H23F2N3O5 — CID 59791951

IUPACN'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC
InChIInChI=1S/C27H23F2N3O5/c1-15-10-17(37-23-8-9-30-22-13-25(36-3)24(35-2)12-18(22)23)5-7-20(15)31-26(33)14-27(34)32-21-6-4-16(28)11-19(21)29/h4-13H,14H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyMGQRCURPVLHCQL-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.60
Rot. Bonds8

About N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide

N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide (PubChem CID 59791951) has the molecular formula C27H23F2N3O5 and a molecular weight of 507.49 g/mol. Its IUPAC name is N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide.

Molecular Properties

Compound NameN'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
PubChem CID59791951
Molecular FormulaC27H23F2N3O5
Molecular Weight507.49 g/mol
Exact Mass507.16
IUPAC NameN'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC
InChIInChI=1S/C27H23F2N3O5/c1-15-10-17(37-23-8-9-30-22-13-25(36-3)24(35-2)12-18(22)23)5-7-20(15)31-26(33)14-27(34)32-21-6-4-16(28)11-19(21)29/h4-13H,14H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyMGQRCURPVLHCQL-UHFFFAOYSA-N
XLogP5.60
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
CID 22935461
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
CID 142651684
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-ethylanilino]-N-(3-fluorophenyl)acetamide
CID 143085595
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22936794
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-1-(4-fluorophenyl)-1-methylurea
CID 139799425
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide?
The IUPAC name of N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide (CID 59791951) is N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide.
What is the SMILES notation for N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide?
The canonical SMILES for N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide is COc1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC.
What is the InChIKey of N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide?
The InChIKey is MGQRCURPVLHCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O5/c1-15-10-17(37-23-8-9-30-22-13-25(36-3)24(35-2)12-18(22)23)5-7-20(15)31-26(33)14-27(34)32-21-6-4-16(28)11-19(21)29/h4-13H,14H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide?
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide has a molecular weight of 507.49 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide is sourced from PubChem (CID 59791951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).