ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate

C28H25FN2O5 — CID 46298724

IUPACethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(C)c(F)c3)c2c1
InChIInChI=1S/C28H25FN2O5/c1-4-35-28(33)19-9-11-24-22(13-19)26(15-25(31-24)18-6-5-7-21(12-18)34-3)36-16-27(32)30-20-10-8-17(2)23(29)14-20/h5-15H,4,16H2,1-3H3,(H,30,32)
InChIKeyCXTRSAUEKFNZAC-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.55
Rot. Bonds8

About ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate

ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate (PubChem CID 46298724) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
PubChem CID46298724
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Nameethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(C)c(F)c3)c2c1
InChIInChI=1S/C28H25FN2O5/c1-4-35-28(33)19-9-11-24-22(13-19)26(15-25(31-24)18-6-5-7-21(12-18)34-3)36-16-27(32)30-20-10-8-17(2)23(29)14-20/h5-15H,4,16H2,1-3H3,(H,30,32)
InChIKeyCXTRSAUEKFNZAC-UHFFFAOYSA-N
XLogP5.55
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
CID 46298723
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
CID 46298722
ethyl 2-(3-methoxyphenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]quinoline-6-carboxylate
CID 46298739
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
CID 46298757
ethyl 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298787
ethyl 4-[2-(4-acetylanilino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298879
4-ethoxy-N,2-bis(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318881
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298759
1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 46385124
ethyl 4-ethoxy-2-phenylquinoline-6-carboxylate
CID 22425101
ethyl 4-(2-amino-2-oxoethoxy)-2-phenylquinoline-6-carboxylate
CID 46298743
N-(3,5-dimethoxyphenyl)-2-(6-fluoro-2-phenylquinolin-4-yl)oxyacetamide
CID 46298806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate?
The IUPAC name of ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate (CID 46298724) is ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate is CCOC(=O)c1ccc2nc(-c3cccc(OC)c3)cc(OCC(=O)Nc3ccc(C)c(F)c3)c2c1.
What is the InChIKey of ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate?
The InChIKey is CXTRSAUEKFNZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-4-35-28(33)19-9-11-24-22(13-19)26(15-25(31-24)18-6-5-7-21(12-18)34-3)36-16-27(32)30-20-10-8-17(2)23(29)14-20/h5-15H,4,16H2,1-3H3,(H,30,32).
What are the key properties of ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate?
ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate is sourced from PubChem (CID 46298724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).