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

C28H24FN3O3 — CID 11590899

IUPAC4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C28H24FN3O3/c1-2-35-25-7-4-3-6-21(25)18-9-11-19(12-10-18)27-23(17-30)28(31-15-5-8-26(33)34)22-16-20(29)13-14-24(22)32-27/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyMSWUIXJALUVQIS-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.25
Rot. Bonds9

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

4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid (PubChem CID 11590899) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid
PubChem CID11590899
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C28H24FN3O3/c1-2-35-25-7-4-3-6-21(25)18-9-11-19(12-10-18)27-23(17-30)28(31-15-5-8-26(33)34)22-16-20(29)13-14-24(22)32-27/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyMSWUIXJALUVQIS-UHFFFAOYSA-N
XLogP6.25
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.25
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)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid (CID 11590899) is 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1.
What is the InChIKey of 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
The InChIKey is MSWUIXJALUVQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-2-35-25-7-4-3-6-21(25)18-9-11-19(12-10-18)27-23(17-30)28(31-15-5-8-26(33)34)22-16-20(29)13-14-24(22)32-27/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid?
4-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid has a molecular weight of 469.52 g/mol, XLogP of 6.25, 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)phenyl]-6-fluoroquinolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 11590899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).