8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid

C21H19BrClNO6 — CID 2935736

IUPAC8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid
SMILESCc1ccc2cccc(OCCCOc3ccc(Br)cc3Cl)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C19H17BrClNO2.C2H2O4/c1-13-6-7-14-4-2-5-18(19(14)22-13)24-11-3-10-23-17-9-8-15(20)12-16(17)21;3-1(4)2(5)6/h2,4-9,12H,3,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLWGDHLVQBKPSII-UHFFFAOYSA-N
MW496.74 g/mol
LogP4.96
Rot. Bonds6

About 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid

8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid (PubChem CID 2935736) has the molecular formula C21H19BrClNO6 and a molecular weight of 496.74 g/mol. Its IUPAC name is 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid.

Molecular Properties

Compound Name8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid
PubChem CID2935736
Molecular FormulaC21H19BrClNO6
Molecular Weight496.74 g/mol
Exact Mass495.01
IUPAC Name8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid
SMILESCc1ccc2cccc(OCCCOc3ccc(Br)cc3Cl)c2n1.O=C(O)C(=O)O
InChIInChI=1S/C19H17BrClNO2.C2H2O4/c1-13-6-7-14-4-2-5-18(19(14)22-13)24-11-3-10-23-17-9-8-15(20)12-16(17)21;3-1(4)2(5)6/h2,4-9,12H,3,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyLWGDHLVQBKPSII-UHFFFAOYSA-N
XLogP4.96
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(2-chloro-4-methylphenoxy)ethoxy]-2-methylquinoline
CID 2182910
8-[4-(2,6-dimethylphenoxy)butoxy]-2-methylquinoline;oxalic acid
CID 2934693
8-[2-[2-(4-chloro-2-methylphenoxy)ethoxy]ethoxy]-2-methylquinoline
CID 2182613
1-[2-[2-(2-methylquinolin-8-yl)oxyethoxy]phenyl]ethanone
CID 2994272
methyl 2-[4-(2-methylquinolin-8-yl)oxybutoxy]benzoate
CID 2183287
8-[2-(4-chlorophenoxy)ethoxy]-2-methylquinoline
CID 2299353
1-(2-methylquinolin-8-yl)oxybutan-2-one
CID 62040414
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
8-[2-[2-(4-chloro-3-ethylphenoxy)ethoxy]ethoxy]-2-methylquinoline
CID 2183491
2-methyl-8-pent-4-ynoxyquinoline
CID 75395956

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
The IUPAC name of 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid (CID 2935736) is 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid.
What is the SMILES notation for 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
The canonical SMILES for 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid is Cc1ccc2cccc(OCCCOc3ccc(Br)cc3Cl)c2n1.O=C(O)C(=O)O.
What is the InChIKey of 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
The InChIKey is LWGDHLVQBKPSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO2.C2H2O4/c1-13-6-7-14-4-2-5-18(19(14)22-13)24-11-3-10-23-17-9-8-15(20)12-16(17)21;3-1(4)2(5)6/h2,4-9,12H,3,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid?
8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid has a molecular weight of 496.74 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-bromo-2-chlorophenoxy)propoxy]-2-methylquinoline;oxalic acid is sourced from PubChem (CID 2935736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).