2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid

C28H24FN3O3 — CID 11525659

IUPAC2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC)CC(=O)O)c2C#N)cc1
InChIInChI=1S/C28H24FN3O3/c1-3-32(17-26(33)34)28-22-15-20(29)13-14-24(22)31-27(23(28)16-30)19-11-9-18(10-12-19)21-7-5-6-8-25(21)35-4-2/h5-15H,3-4,17H2,1-2H3,(H,33,34)
InChIKeyIGUNQZNGHPVGOO-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.89
Rot. Bonds8

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

2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid (PubChem CID 11525659) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid
PubChem CID11525659
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC)CC(=O)O)c2C#N)cc1
InChIInChI=1S/C28H24FN3O3/c1-3-32(17-26(33)34)28-22-15-20(29)13-14-24(22)31-27(23(28)16-30)19-11-9-18(10-12-19)21-7-5-6-8-25(21)35-4-2/h5-15H,3-4,17H2,1-2H3,(H,33,34)
InChIKeyIGUNQZNGHPVGOO-UHFFFAOYSA-N
XLogP5.89
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid (CID 11525659) is 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC)CC(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid?
The InChIKey is IGUNQZNGHPVGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-3-32(17-26(33)34)28-22-15-20(29)13-14-24(22)31-27(23(28)16-30)19-11-9-18(10-12-19)21-7-5-6-8-25(21)35-4-2/h5-15H,3-4,17H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid?
2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid has a molecular weight of 469.52 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 11525659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).