2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid

C22H17ClF2N2O4 — CID 25028285

IUPAC2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H17ClF2N2O4/c1-2-16-14(9-12-3-5-13(10-26)6-4-12)21(31-22(24)25)19-17(30-11-18(28)29)8-7-15(23)20(19)27-16/h3-8,22H,2,9,11H2,1H3,(H,28,29)
InChIKeyUZKQXIWEUUKGGY-UHFFFAOYSA-N
MW446.84 g/mol
LogP4.98
Rot. Bonds8

About 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid

2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid (PubChem CID 25028285) has the molecular formula C22H17ClF2N2O4 and a molecular weight of 446.84 g/mol. Its IUPAC name is 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid
PubChem CID25028285
Molecular FormulaC22H17ClF2N2O4
Molecular Weight446.84 g/mol
Exact Mass446.08
IUPAC Name2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H17ClF2N2O4/c1-2-16-14(9-12-3-5-13(10-26)6-4-12)21(31-22(24)25)19-17(30-11-18(28)29)8-7-15(23)20(19)27-16/h3-8,22H,2,9,11H2,1H3,(H,28,29)
InChIKeyUZKQXIWEUUKGGY-UHFFFAOYSA-N
XLogP4.98
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic 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-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid (CID 25028285) is 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid is CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
The InChIKey is UZKQXIWEUUKGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O4/c1-2-16-14(9-12-3-5-13(10-26)6-4-12)21(31-22(24)25)19-17(30-11-18(28)29)8-7-15(23)20(19)27-16/h3-8,22H,2,9,11H2,1H3,(H,28,29).
What are the key properties of 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid has a molecular weight of 446.84 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25028285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).