ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate

C27H23FN2O4 — CID 46298865

IUPACethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)NCc3ccccc3)c2c1
InChIInChI=1S/C27H23FN2O4/c1-2-33-27(32)20-10-13-23-22(14-20)25(15-24(30-23)19-8-11-21(28)12-9-19)34-17-26(31)29-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,29,31)
InChIKeyPTUABBGKXAKXSH-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.91
Rot. Bonds8

About ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate

ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate (PubChem CID 46298865) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
PubChem CID46298865
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Nameethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)NCc3ccccc3)c2c1
InChIInChI=1S/C27H23FN2O4/c1-2-33-27(32)20-10-13-23-22(14-20)25(15-24(30-23)19-8-11-21(28)12-9-19)34-17-26(31)29-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,29,31)
InChIKeyPTUABBGKXAKXSH-UHFFFAOYSA-N
XLogP4.91
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(4-acetylanilino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298879
ethyl 4-ethoxy-2-phenylquinoline-6-carboxylate
CID 22425101
ethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827545
ethyl 4-(2-amino-2-oxoethoxy)-2-phenylquinoline-6-carboxylate
CID 46298743
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298759
N-[(4-methylphenyl)methyl]-2-(2-phenylquinolin-4-yl)oxyacetamide
CID 46298662
ethyl 2-[6-[(4-fluorophenyl)methylcarbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385090
ethyl 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298787
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
CID 46298757
methyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827652
4-ethoxy-2-(4-fluorophenyl)-N-(2-hydroxyphenyl)quinoline-6-carboxamide
CID 46319037

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The IUPAC name of ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate (CID 46298865) is ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC(=O)NCc3ccccc3)c2c1.
What is the InChIKey of ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The InChIKey is PTUABBGKXAKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-2-33-27(32)20-10-13-23-22(14-20)25(15-24(30-23)19-8-11-21(28)12-9-19)34-17-26(31)29-16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,29,31).
What are the key properties of ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate?
ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate is sourced from PubChem (CID 46298865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).