4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate

C44H46BrClN2O6S — CID 159320739

IUPAC4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12.COc1ccccc1-c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C22H23NO3S.C16H12ClNO.C6H11BrO2/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4;1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;1-4-9-5(8)6(2,3)7/h6-14H,5H2,1-4H3;2-10H,1H3;4H2,1-3H3
InChIKeyLDSPHOQCONTFOJ-UHFFFAOYSA-N
MW846.28 g/mol
LogP11.63
Rot. Bonds10

About 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate

4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (PubChem CID 159320739) has the molecular formula C44H46BrClN2O6S and a molecular weight of 846.28 g/mol. Its IUPAC name is 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
PubChem CID159320739
Molecular FormulaC44H46BrClN2O6S
Molecular Weight846.28 g/mol
Exact Mass844.19
IUPAC Name4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12.COc1ccccc1-c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C22H23NO3S.C16H12ClNO.C6H11BrO2/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4;1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;1-4-9-5(8)6(2,3)7/h6-14H,5H2,1-4H3;2-10H,1H3;4H2,1-3H3
InChIKeyLDSPHOQCONTFOJ-UHFFFAOYSA-N
XLogP11.63
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.28
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2-Methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
CID 129232305
Ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
CID 129232439
Ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
CID 129232804
Ethyl 2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoate
CID 129232808
Ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
CID 129232809
Ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
CID 129232811
Sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
CID 158367532
Ethyl 2-[2-chloro-4-(3-methoxyphenyl)quinolin-3-yl]acetate;ethyl 2-[4-(3-methoxyphenyl)quinolin-3-yl]acetate
CID 159205811
Sodium;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
CID 160102656

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (CID 159320739) is 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12.COc1ccccc1-c1ccc2nccc(Cl)c2c1.
What is the InChIKey of 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The InChIKey is LDSPHOQCONTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S.C16H12ClNO.C6H11BrO2/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4;1-19-16-5-3-2-4-12(16)11-6-7-15-13(10-11)14(17)8-9-18-15;1-4-9-5(8)6(2,3)7/h6-14H,5H2,1-4H3;2-10H,1H3;4H2,1-3H3.
What are the key properties of 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate has a molecular weight of 846.28 g/mol, XLogP of 11.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 159320739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).