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

C27H22FN3O3 — CID 11641069

IUPAC3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C27H22FN3O3/c1-2-34-24-6-4-3-5-20(24)17-7-9-18(10-8-17)26-22(16-29)27(30-14-13-25(32)33)21-15-19(28)11-12-23(21)31-26/h3-12,15H,2,13-14H2,1H3,(H,30,31)(H,32,33)
InChIKeyKLJOAWKZRANTLD-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.86
Rot. Bonds8

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

3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid (PubChem CID 11641069) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
PubChem CID11641069
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C27H22FN3O3/c1-2-34-24-6-4-3-5-20(24)17-7-9-18(10-8-17)26-22(16-29)27(30-14-13-25(32)33)21-15-19(28)11-12-23(21)31-26/h3-12,15H,2,13-14H2,1H3,(H,30,31)(H,32,33)
InChIKeyKLJOAWKZRANTLD-UHFFFAOYSA-N
XLogP5.86
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid (CID 11641069) is 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCC(=O)O)c2C#N)cc1.
What is the InChIKey of 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
The InChIKey is KLJOAWKZRANTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-2-34-24-6-4-3-5-20(24)17-7-9-18(10-8-17)26-22(16-29)27(30-14-13-25(32)33)21-15-19(28)11-12-23(21)31-26/h3-12,15H,2,13-14H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid?
3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid has a molecular weight of 455.49 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11641069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).