3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid

C19H19ClN2O6 — CID 67109186

IUPAC3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
SMILESCC(CO)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C19H19ClN2O6/c1-11(10-23)27-14-5-12(19(25)26)6-15(8-14)28-17-16(20)7-13(9-21-17)18(24)22-3-2-4-22/h5-9,11,23H,2-4,10H2,1H3,(H,25,26)
InChIKeyBQDFUPTZFLUBTQ-UHFFFAOYSA-N
MW406.82 g/mol
LogP2.83
Rot. Bonds7

About 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid

3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid (PubChem CID 67109186) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
PubChem CID67109186
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
SMILESCC(CO)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C19H19ClN2O6/c1-11(10-23)27-14-5-12(19(25)26)6-15(8-14)28-17-16(20)7-13(9-21-17)18(24)22-3-2-4-22/h5-9,11,23H,2-4,10H2,1H3,(H,25,26)
InChIKeyBQDFUPTZFLUBTQ-UHFFFAOYSA-N
XLogP2.83
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
dimethyl 5-[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]oxy]benzene-1,3-dicarboxylate
CID 56584563
3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
CID 59346910
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
[5-chloro-6-(4-ethylphenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
CID 55809533
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 11662060
methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59346922
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-propoxybenzamide
CID 67486249
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 53482140

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid?
The IUPAC name of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid (CID 67109186) is 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid is CC(CO)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid?
The InChIKey is BQDFUPTZFLUBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-11(10-23)27-14-5-12(19(25)26)6-15(8-14)28-17-16(20)7-13(9-21-17)18(24)22-3-2-4-22/h5-9,11,23H,2-4,10H2,1H3,(H,25,26).
What are the key properties of 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid?
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid has a molecular weight of 406.82 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid is sourced from PubChem (CID 67109186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).