2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid

C22H20F3NO5 — CID 68765654

IUPAC2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid
SMILESCCC(Oc1ccc(F)c2ncc(Cc3ccc(OC)cc3)c(OC(F)F)c12)C(=O)O
InChIInChI=1S/C22H20F3NO5/c1-3-16(21(27)28)30-17-9-8-15(23)19-18(17)20(31-22(24)25)13(11-26-19)10-12-4-6-14(29-2)7-5-12/h4-9,11,16,22H,3,10H2,1-2H3,(H,27,28)
InChIKeyHYGFUHZSFYLEMG-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.82
Rot. Bonds9

About 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid

2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid (PubChem CID 68765654) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid
PubChem CID68765654
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid
SMILESCCC(Oc1ccc(F)c2ncc(Cc3ccc(OC)cc3)c(OC(F)F)c12)C(=O)O
InChIInChI=1S/C22H20F3NO5/c1-3-16(21(27)28)30-17-9-8-15(23)19-18(17)20(31-22(24)25)13(11-26-19)10-12-4-6-14(29-2)7-5-12/h4-9,11,16,22H,3,10H2,1-2H3,(H,27,28)
InChIKeyHYGFUHZSFYLEMG-UHFFFAOYSA-N
XLogP4.82
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate
CID 67458316
3-(difluoromethoxy)-N-ethyl-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 55761516
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-indazol-5-yl]oxy]butanoic acid
CID 141064739
(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
CID 1268135
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid
CID 64663403
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid (CID 68765654) is 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid is CCC(Oc1ccc(F)c2ncc(Cc3ccc(OC)cc3)c(OC(F)F)c12)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid?
The InChIKey is HYGFUHZSFYLEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-3-16(21(27)28)30-17-9-8-15(23)19-18(17)20(31-22(24)25)13(11-26-19)10-12-4-6-14(29-2)7-5-12/h4-9,11,16,22H,3,10H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid?
2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid has a molecular weight of 435.40 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid is sourced from PubChem (CID 68765654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).