2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

C23H18ClF2N3O4 — CID 25096079

IUPAC2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C23H18ClF2N3O4/c1-13-16(11-14-3-5-15(6-4-14)29-10-2-9-27-29)22(33-23(25)26)28-21-17(24)7-8-18(20(13)21)32-12-19(30)31/h2-10,23H,11-12H2,1H3,(H,30,31)
InChIKeyVATBPDAMEYECHM-UHFFFAOYSA-N
MW473.86 g/mol
LogP5.04
Rot. Bonds8

About 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 25096079) has the molecular formula C23H18ClF2N3O4 and a molecular weight of 473.86 g/mol. Its IUPAC name is 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
PubChem CID25096079
Molecular FormulaC23H18ClF2N3O4
Molecular Weight473.86 g/mol
Exact Mass473.10
IUPAC Name2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12
InChIInChI=1S/C23H18ClF2N3O4/c1-13-16(11-14-3-5-15(6-4-14)29-10-2-9-27-29)22(33-23(25)26)28-21-17(24)7-8-18(20(13)21)32-12-19(30)31/h2-10,23H,11-12H2,1H3,(H,30,31)
InChIKeyVATBPDAMEYECHM-UHFFFAOYSA-N
XLogP5.04
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.86
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (CID 25096079) is 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is Cc1c(Cc2ccc(-n3cccn3)cc2)c(OC(F)F)nc2c(Cl)ccc(OCC(=O)O)c12.
What is the InChIKey of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is VATBPDAMEYECHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4/c1-13-16(11-14-3-5-15(6-4-14)29-10-2-9-27-29)22(33-23(25)26)28-21-17(24)7-8-18(20(13)21)32-12-19(30)31/h2-10,23H,11-12H2,1H3,(H,30,31).
What are the key properties of 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 473.86 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(difluoromethoxy)-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25096079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).