1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea

C25H21Cl2N3O2 — CID 141203979

IUPAC1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(NC(=O)NCCCl)c2)c1
InChIInChI=1S/C25H21Cl2N3O2/c1-16-15-29-24-21(9-4-10-22(24)27)23(16)17-5-2-7-19(13-17)32-20-8-3-6-18(14-20)30-25(31)28-12-11-26/h2-10,13-15H,11-12H2,1H3,(H2,28,30,31)
InChIKeyUWTWTVPYONAHSU-UHFFFAOYSA-N
MW466.37 g/mol
LogP7.02
Rot. Bonds6

About 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea

1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea (PubChem CID 141203979) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea
PubChem CID141203979
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Name1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(NC(=O)NCCCl)c2)c1
InChIInChI=1S/C25H21Cl2N3O2/c1-16-15-29-24-21(9-4-10-22(24)27)23(16)17-5-2-7-19(13-17)32-20-8-3-6-18(14-20)30-25(31)28-12-11-26/h2-10,13-15H,11-12H2,1H3,(H2,28,30,31)
InChIKeyUWTWTVPYONAHSU-UHFFFAOYSA-N
XLogP7.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]-1-methylimidazolidin-2-one
CID 68875933
8-chloro-3-methyl-4-[3-(3-piperazin-1-ylsulfonylphenoxy)phenyl]quinoline
CID 68877452
1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 66913529
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 68877402
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
1-(3-chlorophenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974633
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[3-(6-bromopyrido[2,3-d]pyrimidin-4-yl)oxyphenyl]-3-propylurea
CID 155775426
2-chloro-N-[[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 13254511
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea (CID 141203979) is 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea is Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(NC(=O)NCCCl)c2)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea?
The InChIKey is UWTWTVPYONAHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-16-15-29-24-21(9-4-10-22(24)27)23(16)17-5-2-7-19(13-17)32-20-8-3-6-18(14-20)30-25(31)28-12-11-26/h2-10,13-15H,11-12H2,1H3,(H2,28,30,31).
What are the key properties of 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea?
1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea has a molecular weight of 466.37 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 141203979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).