5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid

C21H21F2NO8 — CID 18996363

IUPAC5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESCC(Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C21H21F2NO8/c1-11(24-10-15(25)13-3-2-4-14(9-13)30-20(22)23)7-12-5-6-16-17(8-12)32-21(31-16,18(26)27)19(28)29/h2-6,8-9,11,15,20,24-25H,7,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyHWIROSJMNISMHO-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.18
Rot. Bonds10

About 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid

5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid (PubChem CID 18996363) has the molecular formula C21H21F2NO8 and a molecular weight of 453.39 g/mol. Its IUPAC name is 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
PubChem CID18996363
Molecular FormulaC21H21F2NO8
Molecular Weight453.39 g/mol
Exact Mass453.12
IUPAC Name5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESCC(Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C21H21F2NO8/c1-11(24-10-15(25)13-3-2-4-14(9-13)30-20(22)23)7-12-5-6-16-17(8-12)32-21(31-16,18(26)27)19(28)29/h2-6,8-9,11,15,20,24-25H,7,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyHWIROSJMNISMHO-UHFFFAOYSA-N
XLogP2.18
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 4281354
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
CID 172837234
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
CID 67587984
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
CID 100937825
bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 67581074
4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 54394047
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 23434356
bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
(1R)-2-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]-1-phenylethanol
CID 154335865

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The IUPAC name of 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid (CID 18996363) is 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid.
What is the SMILES notation for 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The canonical SMILES for 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid is CC(Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cccc(OC(F)F)c1.
What is the InChIKey of 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The InChIKey is HWIROSJMNISMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO8/c1-11(24-10-15(25)13-3-2-4-14(9-13)30-20(22)23)7-12-5-6-16-17(8-12)32-21(31-16,18(26)27)19(28)29/h2-6,8-9,11,15,20,24-25H,7,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid has a molecular weight of 453.39 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid is sourced from PubChem (CID 18996363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).