2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid

C22H22FNO5S — CID 25028068

IUPAC2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(F)ccc(OCC(=O)O)c2c(C)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H22FNO5S/c1-4-18-16(11-14-5-7-15(8-6-14)30(3,27)28)13(2)21-19(29-12-20(25)26)10-9-17(23)22(21)24-18/h5-10H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyRQKVZKDCIFXDLB-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid

2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 25028068) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid
PubChem CID25028068
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Name2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCCc1nc2c(F)ccc(OCC(=O)O)c2c(C)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H22FNO5S/c1-4-18-16(11-14-5-7-15(8-6-14)30(3,27)28)13(2)21-19(29-12-20(25)26)10-9-17(23)22(21)24-18/h5-10H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyRQKVZKDCIFXDLB-UHFFFAOYSA-N
XLogP3.70
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfanylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetic acid
CID 88594687
methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate
CID 67458316
2-[8-chloro-6,7-difluoro-2-methoxy-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]acetic acid
CID 174626526
2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid
CID 141173311
2-(5-ethyl-2-fluorophenoxy)acetic acid
CID 89304520
2-[[2-ethyl-6-(methanesulfonamido)-3-pyridinyl]oxy]acetic acid
CID 122673128
methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68605752
2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid
CID 11326709
2-[2-[(4-chlorophenyl)methyl]-5-fluoroquinazolin-8-yl]oxyacetic acid
CID 42606692
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[(2,6-dimethyl-3-pyridinyl)oxy]acetic acid
CID 91618796
methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 138558600

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid (CID 25028068) is 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid is CCc1nc2c(F)ccc(OCC(=O)O)c2c(C)c1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is RQKVZKDCIFXDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-4-18-16(11-14-5-7-15(8-6-14)30(3,27)28)13(2)21-19(29-12-20(25)26)10-9-17(23)22(21)24-18/h5-10H,4,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 431.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25028068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).