4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid

C28H23F2N3O3 — CID 11634505

IUPAC4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)c(F)c1
InChIInChI=1S/C28H23F2N3O3/c1-2-36-25-7-4-3-6-19(25)17-9-11-20(23(30)14-17)28-22(16-31)27(32-13-5-8-26(34)35)21-15-18(29)10-12-24(21)33-28/h3-4,6-7,9-12,14-15H,2,5,8,13H2,1H3,(H,32,33)(H,34,35)
InChIKeyFLVLDGXVABQQQI-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.39
Rot. Bonds9

About 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid

4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid (PubChem CID 11634505) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid
PubChem CID11634505
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)c(F)c1
InChIInChI=1S/C28H23F2N3O3/c1-2-36-25-7-4-3-6-19(25)17-9-11-20(23(30)14-17)28-22(16-31)27(32-13-5-8-26(34)35)21-15-18(29)10-12-24(21)33-28/h3-4,6-7,9-12,14-15H,2,5,8,13H2,1H3,(H,32,33)(H,34,35)
InChIKeyFLVLDGXVABQQQI-UHFFFAOYSA-N
XLogP6.39
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid (CID 11634505) is 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)c(F)c1.
What is the InChIKey of 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
The InChIKey is FLVLDGXVABQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c1-2-36-25-7-4-3-6-19(25)17-9-11-20(23(30)14-17)28-22(16-31)27(32-13-5-8-26(34)35)21-15-18(29)10-12-24(21)33-28/h3-4,6-7,9-12,14-15H,2,5,8,13H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid has a molecular weight of 487.51 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-2-[4-(2-ethoxyphenyl)-2-fluorophenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 11634505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).