methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate

C28H23ClFNO6S — CID 46507625

IUPACmethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1ccc(OC)c(COc2c(C(=O)OC)c(SCc3c(F)cccc3Cl)nc3ccccc23)c1
InChIInChI=1S/C28H23ClFNO6S/c1-34-23-12-11-16(27(32)35-2)13-17(23)14-37-25-18-7-4-5-10-22(18)31-26(24(25)28(33)36-3)38-15-19-20(29)8-6-9-21(19)30/h4-13H,14-15H2,1-3H3
InChIKeyDQCHOSGIWNYFQB-UHFFFAOYSA-N
MW556.01 g/mol
LogP6.48
Rot. Bonds9

About methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate

methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate (PubChem CID 46507625) has the molecular formula C28H23ClFNO6S and a molecular weight of 556.01 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
PubChem CID46507625
Molecular FormulaC28H23ClFNO6S
Molecular Weight556.01 g/mol
Exact Mass555.09
IUPAC Namemethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
SMILESCOC(=O)c1ccc(OC)c(COc2c(C(=O)OC)c(SCc3c(F)cccc3Cl)nc3ccccc23)c1
InChIInChI=1S/C28H23ClFNO6S/c1-34-23-12-11-16(27(32)35-2)13-17(23)14-37-25-18-7-4-5-10-22(18)31-26(24(25)28(33)36-3)38-15-19-20(29)8-6-9-21(19)30/h4-13H,14-15H2,1-3H3
InChIKeyDQCHOSGIWNYFQB-UHFFFAOYSA-N
XLogP6.48
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.01
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942141
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate
CID 22425499
methyl 4-[(2-chloro-4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942109
methyl 4-[(2-fluorophenyl)methoxy]-2-[(2-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942058
methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 22425504
methyl 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methoxy]quinoline-3-carboxylate
CID 20942137
methyl 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methoxy]quinoline-3-carboxylate
CID 20942126
methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 91902865
methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942084
methyl 4-[(4-methylphenyl)methoxy]-2-[(3-methylphenyl)methylsulfanyl]quinoline-3-carboxylate
CID 20942066
2-(2-chloro-6-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 43160866
methyl 4-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxybenzoate
CID 8840295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
The IUPAC name of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate (CID 46507625) is methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate is COC(=O)c1ccc(OC)c(COc2c(C(=O)OC)c(SCc3c(F)cccc3Cl)nc3ccccc23)c1.
What is the InChIKey of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
The InChIKey is DQCHOSGIWNYFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFNO6S/c1-34-23-12-11-16(27(32)35-2)13-17(23)14-37-25-18-7-4-5-10-22(18)31-26(24(25)28(33)36-3)38-15-19-20(29)8-6-9-21(19)30/h4-13H,14-15H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate?
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate has a molecular weight of 556.01 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-[(2-methoxy-5-methoxycarbonylphenyl)methoxy]quinoline-3-carboxylate is sourced from PubChem (CID 46507625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).