methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate

C18H14F2N2O2 — CID 53113330

IUPACmethyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(F)ccc2F)c2cccc(C)c2n1
InChIInChI=1S/C18H14F2N2O2/c1-10-4-3-5-12-14(9-16(18(23)24-2)22-17(10)12)21-15-8-11(19)6-7-13(15)20/h3-9H,1-2H3,(H,21,22)
InChIKeyYSOGBDGZJRHLCE-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.35
Rot. Bonds3

About methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate

methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate (PubChem CID 53113330) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate
PubChem CID53113330
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Namemethyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(F)ccc2F)c2cccc(C)c2n1
InChIInChI=1S/C18H14F2N2O2/c1-10-4-3-5-12-14(9-16(18(23)24-2)22-17(10)12)21-15-8-11(19)6-7-13(15)20/h3-9H,1-2H3,(H,21,22)
InChIKeyYSOGBDGZJRHLCE-UHFFFAOYSA-N
XLogP4.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate?
The IUPAC name of methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate (CID 53113330) is methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate?
The canonical SMILES for methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate is COC(=O)c1cc(Nc2cc(F)ccc2F)c2cccc(C)c2n1.
What is the InChIKey of methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate?
The InChIKey is YSOGBDGZJRHLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-10-4-3-5-12-14(9-16(18(23)24-2)22-17(10)12)21-15-8-11(19)6-7-13(15)20/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate?
methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluoroanilino)-8-methylquinoline-2-carboxylate is sourced from PubChem (CID 53113330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).