2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid

C23H23F3N2O4S — CID 88594687

IUPAC2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid
SMILESCCSNc1ccc(Cc2c(CC)nc3c(F)ccc(OCC(=O)O)c3c2OC(F)F)cc1
InChIInChI=1S/C23H23F3N2O4S/c1-3-17-15(11-13-5-7-14(8-6-13)28-33-4-2)22(32-23(25)26)20-18(31-12-19(29)30)10-9-16(24)21(20)27-17/h5-10,23,28H,3-4,11-12H2,1-2H3,(H,29,30)
InChIKeyVLDJEOSWOMOVFN-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.67
Rot. Bonds11

About 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid

2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid (PubChem CID 88594687) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid
PubChem CID88594687
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid
SMILESCCSNc1ccc(Cc2c(CC)nc3c(F)ccc(OCC(=O)O)c3c2OC(F)F)cc1
InChIInChI=1S/C23H23F3N2O4S/c1-3-17-15(11-13-5-7-14(8-6-13)28-33-4-2)22(32-23(25)26)20-18(31-12-19(29)30)10-9-16(24)21(20)27-17/h5-10,23,28H,3-4,11-12H2,1-2H3,(H,29,30)
InChIKeyVLDJEOSWOMOVFN-UHFFFAOYSA-N
XLogP5.67
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid (CID 88594687) is 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid is CCSNc1ccc(Cc2c(CC)nc3c(F)ccc(OCC(=O)O)c3c2OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid?
The InChIKey is VLDJEOSWOMOVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-3-17-15(11-13-5-7-14(8-6-13)28-33-4-2)22(32-23(25)26)20-18(31-12-19(29)30)10-9-16(24)21(20)27-17/h5-10,23,28H,3-4,11-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid?
2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid has a molecular weight of 480.51 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 88594687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).