2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea

C28H28ClN3O4 — CID 71236241

IUPAC2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
SMILESCc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1.O=C(O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H20N2O.C11H8ClNO3/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h4-12H,1-3H3,(H2,18,19,20);1-5H,6H2,(H,14,15)
InChIKeyGOSALTSMXLSHFA-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.40
Rot. Bonds6

About 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea

2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea (PubChem CID 71236241) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
PubChem CID71236241
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
SMILESCc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1.O=C(O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H20N2O.C11H8ClNO3/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h4-12H,1-3H3,(H2,18,19,20);1-5H,6H2,(H,14,15)
InChIKeyGOSALTSMXLSHFA-UHFFFAOYSA-N
XLogP6.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloroquinolin-8-yl)oxyacetic acid;N-(3,4-dichlorophenyl)propanamide
CID 67383874
2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-N-(4-fluorophenyl)acetamide
CID 8716441
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
2-(5-chloroquinolin-8-yl)oxy-N-(2,6-dimethylphenyl)acetamide
CID 8716363
2-[4-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]phenoxy]acetamide
CID 55828463
N-(2-chloro-4,6-dimethylphenyl)-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 8716287
N-tert-butyl-2-[(5-chloroquinolin-8-yl)oxymethyl]prop-2-en-1-amine
CID 103066735
N'-[2-(5-chloroquinolin-8-yl)oxyacetyl]benzohydrazide
CID 55602763
2-(5-chloroquinolin-8-yl)oxy-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002595
2-(5-chloroquinolin-8-yl)oxy-N-(3,5-dimethoxyphenyl)acetamide
CID 8005978
N-(3-chloro-4-fluorophenyl)-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 8716349
N-(2-acetylphenyl)-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 8716322

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
The IUPAC name of 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea (CID 71236241) is 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea.
What is the SMILES notation for 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
The canonical SMILES for 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea is Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1.O=C(O)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
The InChIKey is GOSALTSMXLSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C11H8ClNO3/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h4-12H,1-3H3,(H2,18,19,20);1-5H,6H2,(H,14,15).
What are the key properties of 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea has a molecular weight of 506.00 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloroquinolin-8-yl)oxyacetic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea is sourced from PubChem (CID 71236241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).