2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid

C23H17Cl2F2N3O4 — CID 25097333

IUPAC2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-n3ccc(Cl)n3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C23H17Cl2F2N3O4/c1-12-15(10-13-2-4-14(5-3-13)30-9-8-18(25)29-30)22(34-23(26)27)28-21-16(24)6-7-17(20(12)21)33-11-19(31)32/h2-9,23H,10-11H2,1H3,(H,31,32)
InChIKeyWTKMJTZLSNPBHB-UHFFFAOYSA-N
MW508.31 g/mol
LogP5.69
Rot. Bonds8

About 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid

2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid (PubChem CID 25097333) has the molecular formula C23H17Cl2F2N3O4 and a molecular weight of 508.31 g/mol. Its IUPAC name is 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid
PubChem CID25097333
Molecular FormulaC23H17Cl2F2N3O4
Molecular Weight508.31 g/mol
Exact Mass507.06
IUPAC Name2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-n3ccc(Cl)n3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C23H17Cl2F2N3O4/c1-12-15(10-13-2-4-14(5-3-13)30-9-8-18(25)29-30)22(34-23(26)27)28-21-16(24)6-7-17(20(12)21)33-11-19(31)32/h2-9,23H,10-11H2,1H3,(H,31,32)
InChIKeyWTKMJTZLSNPBHB-UHFFFAOYSA-N
XLogP5.69
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.31
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid (CID 25097333) is 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid is Cc1c(Cc2ccc(-n3ccc(Cl)n3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12.
What is the InChIKey of 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
The InChIKey is WTKMJTZLSNPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N3O4/c1-12-15(10-13-2-4-14(5-3-13)30-9-8-18(25)29-30)22(34-23(26)27)28-21-16(24)6-7-17(20(12)21)33-11-19(31)32/h2-9,23H,10-11H2,1H3,(H,31,32).
What are the key properties of 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid?
2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid has a molecular weight of 508.31 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[[4-(3-chloropyrazol-1-yl)phenyl]methyl]-2-(difluoromethoxy)-4-methylquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25097333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).