methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate

C18H14ClFN2O3 — CID 45499568

IUPACmethyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OC)c(Cl)c2)c2cccc(F)c2n1
InChIInChI=1S/C18H14ClFN2O3/c1-24-16-7-6-10(8-12(16)19)21-14-9-15(18(23)25-2)22-17-11(14)4-3-5-13(17)20/h3-9H,1-2H3,(H,21,22)
InChIKeyWMXZGVOLMOTYHH-UHFFFAOYSA-N
MW360.77 g/mol
LogP4.57
Rot. Bonds4

About methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate

methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate (PubChem CID 45499568) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate
PubChem CID45499568
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Namemethyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OC)c(Cl)c2)c2cccc(F)c2n1
InChIInChI=1S/C18H14ClFN2O3/c1-24-16-7-6-10(8-12(16)19)21-14-9-15(18(23)25-2)22-17-11(14)4-3-5-13(17)20/h3-9H,1-2H3,(H,21,22)
InChIKeyWMXZGVOLMOTYHH-UHFFFAOYSA-N
XLogP4.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate (CID 45499568) is methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(OC)c(Cl)c2)c2cccc(F)c2n1.
What is the InChIKey of methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate?
The InChIKey is WMXZGVOLMOTYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-24-16-7-6-10(8-12(16)19)21-14-9-15(18(23)25-2)22-17-11(14)4-3-5-13(17)20/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate?
methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate has a molecular weight of 360.77 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-methoxyanilino)-8-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 45499568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).