3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid

C20H22N2O4 — CID 163632565

IUPAC3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
SMILESC=C(c1ccc(Oc2cc(OC(C)C)cc(C(=O)O)c2)cn1)N1CCC1
InChIInChI=1S/C20H22N2O4/c1-13(2)25-17-9-15(20(23)24)10-18(11-17)26-16-5-6-19(21-12-16)14(3)22-7-4-8-22/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyHXJYDCLFLOFAPO-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.04
Rot. Bonds7

About 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid

3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid (PubChem CID 163632565) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
PubChem CID163632565
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
SMILESC=C(c1ccc(Oc2cc(OC(C)C)cc(C(=O)O)c2)cn1)N1CCC1
InChIInChI=1S/C20H22N2O4/c1-13(2)25-17-9-15(20(23)24)10-18(11-17)26-16-5-6-19(21-12-16)14(3)22-7-4-8-22/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyHXJYDCLFLOFAPO-UHFFFAOYSA-N
XLogP4.04
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-propan-2-yloxybenzamide
CID 70831898
3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 59404941
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163955306
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone
CID 59746170
5-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794863
5-(3-carbamoyl-5-methoxyphenoxy)pyridine-2-carboxylic acid
CID 103566619
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67109186

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid (CID 163632565) is 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid is C=C(c1ccc(Oc2cc(OC(C)C)cc(C(=O)O)c2)cn1)N1CCC1.
What is the InChIKey of 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid?
The InChIKey is HXJYDCLFLOFAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)25-17-9-15(20(23)24)10-18(11-17)26-16-5-6-19(21-12-16)14(3)22-7-4-8-22/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,23,24).
What are the key properties of 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid?
3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid has a molecular weight of 354.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 163632565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).