methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate

C18H13ClFNO2 — CID 67961027

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate
SMILESCOC(=O)c1cc(C)c2nccc(-c3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C18H13ClFNO2/c1-10-7-11(18(22)23-2)8-15-13(5-6-21-17(10)15)14-4-3-12(20)9-16(14)19/h3-9H,1-2H3
InChIKeyYSDAMWWDGACHBY-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.79
Rot. Bonds2

About methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate (PubChem CID 67961027) has the molecular formula C18H13ClFNO2 and a molecular weight of 329.76 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate
PubChem CID67961027
Molecular FormulaC18H13ClFNO2
Molecular Weight329.76 g/mol
Exact Mass329.06
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate
SMILESCOC(=O)c1cc(C)c2nccc(-c3ccc(F)cc3Cl)c2c1
InChIInChI=1S/C18H13ClFNO2/c1-10-7-11(18(22)23-2)8-15-13(5-6-21-17(10)15)14-4-3-12(20)9-16(14)19/h3-9H,1-2H3
InChIKeyYSDAMWWDGACHBY-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate (CID 67961027) is methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate is COC(=O)c1cc(C)c2nccc(-c3ccc(F)cc3Cl)c2c1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate?
The InChIKey is YSDAMWWDGACHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2/c1-10-7-11(18(22)23-2)8-15-13(5-6-21-17(10)15)14-4-3-12(20)9-16(14)19/h3-9H,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate has a molecular weight of 329.76 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-8-methylquinoline-6-carboxylate is sourced from PubChem (CID 67961027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).