2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid

C18H19NO5 — CID 72806498

IUPAC2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid
SMILESCCCc1nc(C)ccc1OC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO5/c1-3-4-13-14(7-5-11(2)19-13)24-17(18(20)21)12-6-8-15-16(9-12)23-10-22-15/h5-9,17H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRSPUGRONAIJNFQ-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.28
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid

2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid (PubChem CID 72806498) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid
PubChem CID72806498
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid
SMILESCCCc1nc(C)ccc1OC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO5/c1-3-4-13-14(7-5-11(2)19-13)24-17(18(20)21)12-6-8-15-16(9-12)23-10-22-15/h5-9,17H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyRSPUGRONAIJNFQ-UHFFFAOYSA-N
XLogP3.28
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methylacetamide
CID 99931726
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 19363981

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid (CID 72806498) is 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid is CCCc1nc(C)ccc1OC(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid?
The InChIKey is RSPUGRONAIJNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-4-13-14(7-5-11(2)19-13)24-17(18(20)21)12-6-8-15-16(9-12)23-10-22-15/h5-9,17H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid?
2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid has a molecular weight of 329.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[(6-methyl-2-propyl-3-pyridinyl)oxy]acetic acid is sourced from PubChem (CID 72806498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).