1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea

C25H19BrClF2N3O4 — CID 142651684

IUPAC1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ccnc2cc1OC(C)Br
InChIInChI=1S/C25H19BrClF2N3O4/c1-13(26)35-24-12-21-16(11-23(24)34-2)22(7-8-30-21)36-15-4-6-19(17(27)10-15)31-25(33)32-20-5-3-14(28)9-18(20)29/h3-13H,1-2H3,(H2,31,32,33)
InChIKeyXRPZMCYETGAYHM-UHFFFAOYSA-N
MW578.80 g/mol
LogP7.73
Rot. Bonds7

About 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea

1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 142651684) has the molecular formula C25H19BrClF2N3O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
PubChem CID142651684
Molecular FormulaC25H19BrClF2N3O4
Molecular Weight578.80 g/mol
Exact Mass577.02
IUPAC Name1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ccnc2cc1OC(C)Br
InChIInChI=1S/C25H19BrClF2N3O4/c1-13(26)35-24-12-21-16(11-23(24)34-2)22(7-8-30-21)36-15-4-6-19(17(27)10-15)31-25(33)32-20-5-3-14(28)9-18(20)29/h3-13H,1-2H3,(H2,31,32,33)
InChIKeyXRPZMCYETGAYHM-UHFFFAOYSA-N
XLogP7.73
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea with MolForge

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Related Compounds

1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
CID 22935461
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603459
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid
CID 86603570
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22936794
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 23118598
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 159385816
1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea
CID 144685795
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea (CID 142651684) is 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ccnc2cc1OC(C)Br.
What is the InChIKey of 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XRPZMCYETGAYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClF2N3O4/c1-13(26)35-24-12-21-16(11-23(24)34-2)22(7-8-30-21)36-15-4-6-19(17(27)10-15)31-25(33)32-20-5-3-14(28)9-18(20)29/h3-13H,1-2H3,(H2,31,32,33).
What are the key properties of 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 578.80 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 142651684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).