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

C21H16Cl2F3NO4 — CID 16660087

IUPAC2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C21H16Cl2F3NO4/c1-2-15-12(7-10-3-4-11(22)8-14(10)24)20(31-21(25)26)18-16(30-9-17(28)29)6-5-13(23)19(18)27-15/h3-6,8,21H,2,7,9H2,1H3,(H,28,29)
InChIKeyKOUZRKVKFZYMNT-UHFFFAOYSA-N
MW474.26 g/mol
LogP5.90
Rot. Bonds8

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

2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid (PubChem CID 16660087) has the molecular formula C21H16Cl2F3NO4 and a molecular weight of 474.26 g/mol. Its IUPAC name is 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid
PubChem CID16660087
Molecular FormulaC21H16Cl2F3NO4
Molecular Weight474.26 g/mol
Exact Mass473.04
IUPAC Name2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(Cl)cc1F
InChIInChI=1S/C21H16Cl2F3NO4/c1-2-15-12(7-10-3-4-11(22)8-14(10)24)20(31-21(25)26)18-16(30-9-17(28)29)6-5-13(23)19(18)27-15/h3-6,8,21H,2,7,9H2,1H3,(H,28,29)
InChIKeyKOUZRKVKFZYMNT-UHFFFAOYSA-N
XLogP5.90
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid (CID 16660087) is 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid is CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
The InChIKey is KOUZRKVKFZYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO4/c1-2-15-12(7-10-3-4-11(22)8-14(10)24)20(31-21(25)26)18-16(30-9-17(28)29)6-5-13(23)19(18)27-15/h3-6,8,21H,2,7,9H2,1H3,(H,28,29).
What are the key properties of 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid?
2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid has a molecular weight of 474.26 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-2-ethylquinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 16660087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).