ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate

C27H23ClN2O4 — CID 46298757

IUPACethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C27H23ClN2O4/c1-3-33-27(32)19-10-12-23-21(13-19)25(15-24(30-23)18-7-5-4-6-8-18)34-16-26(31)29-20-11-9-17(2)22(28)14-20/h4-15H,3,16H2,1-2H3,(H,29,31)
InChIKeyBMZJIKBLGNZQNZ-UHFFFAOYSA-N
MW474.94 g/mol
LogP6.06
Rot. Bonds7

About ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate

ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate (PubChem CID 46298757) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
PubChem CID46298757
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Nameethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C27H23ClN2O4/c1-3-33-27(32)19-10-12-23-21(13-19)25(15-24(30-23)18-7-5-4-6-8-18)34-16-26(31)29-20-11-9-17(2)22(28)14-20/h4-15H,3,16H2,1-2H3,(H,29,31)
InChIKeyBMZJIKBLGNZQNZ-UHFFFAOYSA-N
XLogP6.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298759
ethyl 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298787
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
CID 46298722
ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
CID 46298724
ethyl 4-ethoxy-2-phenylquinoline-6-carboxylate
CID 22425101
ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
CID 46298723
ethyl 4-(2-amino-2-oxoethoxy)-2-phenylquinoline-6-carboxylate
CID 46298743
ethyl 4-[2-(4-acetylanilino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298879
ethyl 2-(3-methoxyphenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]quinoline-6-carboxylate
CID 46298739
ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298865
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53112980
4-ethoxy-N-(4-methylphenyl)-2-phenylquinoline-6-carboxamide
CID 46318814

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
The IUPAC name of ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate (CID 46298757) is ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
The InChIKey is BMZJIKBLGNZQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-3-33-27(32)19-10-12-23-21(13-19)25(15-24(30-23)18-7-5-4-6-8-18)34-16-26(31)29-20-11-9-17(2)22(28)14-20/h4-15H,3,16H2,1-2H3,(H,29,31).
What are the key properties of ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate has a molecular weight of 474.94 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate is sourced from PubChem (CID 46298757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).