2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C21H24ClF2NO6 — CID 122550195

IUPAC2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1cn(C(CCOC(C)(C)C)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C21H24ClF2NO6/c1-21(2,3)30-8-7-15(19(27)28)25-11-17(29-4)14(10-18(25)26)13-9-12(22)5-6-16(13)31-20(23)24/h5-6,9-11,15,20H,7-8H2,1-4H3,(H,27,28)
InChIKeyWQHIADXBFIXRFE-UHFFFAOYSA-N
MW459.87 g/mol
LogP4.61
Rot. Bonds9

About 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 122550195) has the molecular formula C21H24ClF2NO6 and a molecular weight of 459.87 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID122550195
Molecular FormulaC21H24ClF2NO6
Molecular Weight459.87 g/mol
Exact Mass459.13
IUPAC Name2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1cn(C(CCOC(C)(C)C)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C21H24ClF2NO6/c1-21(2,3)30-8-7-15(19(27)28)25-11-17(29-4)14(10-18(25)26)13-9-12(22)5-6-16(13)31-20(23)24/h5-6,9-11,15,20H,7-8H2,1-4H3,(H,27,28)
InChIKeyWQHIADXBFIXRFE-UHFFFAOYSA-N
XLogP4.61
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Related Compounds

4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 163989819
4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
CID 134323512
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 126651385
methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 159665385
2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
CID 135205840
2-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 135315721
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
4-[(3S)-3-[4-[5-chloro-2-(1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157484128
4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
CID 159809426
ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 147234491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 122550195) is 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is COc1cn(C(CCOC(C)(C)C)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is WQHIADXBFIXRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2NO6/c1-21(2,3)30-8-7-15(19(27)28)25-11-17(29-4)14(10-18(25)26)13-9-12(22)5-6-16(13)31-20(23)24/h5-6,9-11,15,20H,7-8H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 459.87 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 122550195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).