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

C21H20BrFN2O2 — CID 70328150

IUPACethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C21H20BrFN2O2/c1-2-27-21(26)4-3-11-24-20-13-19(14-5-7-15(22)8-6-14)25-18-10-9-16(23)12-17(18)20/h5-10,12-13H,2-4,11H2,1H3,(H,24,25)
InChIKeyMBIJAHSKVINNME-UHFFFAOYSA-N
MW431.31 g/mol
LogP5.56
Rot. Bonds7

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

ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate (PubChem CID 70328150) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate
PubChem CID70328150
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Nameethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C21H20BrFN2O2/c1-2-27-21(26)4-3-11-24-20-13-19(14-5-7-15(22)8-6-14)25-18-10-9-16(23)12-17(18)20/h5-10,12-13H,2-4,11H2,1H3,(H,24,25)
InChIKeyMBIJAHSKVINNME-UHFFFAOYSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate (CID 70328150) is ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate is CCOC(=O)CCCNc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12.
What is the InChIKey of ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate?
The InChIKey is MBIJAHSKVINNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c1-2-27-21(26)4-3-11-24-20-13-19(14-5-7-15(22)8-6-14)25-18-10-9-16(23)12-17(18)20/h5-10,12-13H,2-4,11H2,1H3,(H,24,25).
What are the key properties of ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate?
ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate has a molecular weight of 431.31 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate is sourced from PubChem (CID 70328150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).