ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate

C20H18BrFN2O2 — CID 70327302

IUPACethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C20H18BrFN2O2/c1-2-26-20(25)9-10-23-19-12-18(13-3-5-14(21)6-4-13)24-17-8-7-15(22)11-16(17)19/h3-8,11-12H,2,9-10H2,1H3,(H,23,24)
InChIKeyMAMNRCWTXMANEX-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.17
Rot. Bonds6

About ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate

ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate (PubChem CID 70327302) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate
PubChem CID70327302
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Nameethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C20H18BrFN2O2/c1-2-26-20(25)9-10-23-19-12-18(13-3-5-14(21)6-4-13)24-17-8-7-15(22)11-16(17)19/h3-8,11-12H,2,9-10H2,1H3,(H,23,24)
InChIKeyMAMNRCWTXMANEX-UHFFFAOYSA-N
XLogP5.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate (CID 70327302) is ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate is CCOC(=O)CCNc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12.
What is the InChIKey of ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate?
The InChIKey is MAMNRCWTXMANEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c1-2-26-20(25)9-10-23-19-12-18(13-3-5-14(21)6-4-13)24-17-8-7-15(22)11-16(17)19/h3-8,11-12H,2,9-10H2,1H3,(H,23,24).
What are the key properties of ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate?
ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate has a molecular weight of 417.28 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate is sourced from PubChem (CID 70327302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).