disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C21H20ClNNa2O8 — CID 15340705

IUPACdisodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESC[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@@H](O)COc1cccc(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C21H22ClNO8.2Na/c1-12(23-10-15(24)11-29-16-4-2-3-14(22)9-16)7-13-5-6-17-18(8-13)31-21(30-17,19(25)26)20(27)28;;/h2-6,8-9,12,15,23-24H,7,10-11H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t12-,15-;;/m1../s1
InChIKeyVAHSGEFRIAZGDK-DGPOFWGLSA-L
MW495.82 g/mol
LogP-6.72
Rot. Bonds10

About disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 15340705) has the molecular formula C21H20ClNNa2O8 and a molecular weight of 495.82 g/mol. Its IUPAC name is disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedisodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID15340705
Molecular FormulaC21H20ClNNa2O8
Molecular Weight495.82 g/mol
Exact Mass495.07
IUPAC Namedisodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESC[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@@H](O)COc1cccc(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C21H22ClNO8.2Na/c1-12(23-10-15(24)11-29-16-4-2-3-14(22)9-16)7-13-5-6-17-18(8-13)31-21(30-17,19(25)26)20(27)28;;/h2-6,8-9,12,15,23-24H,7,10-11H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t12-,15-;;/m1../s1
InChIKeyVAHSGEFRIAZGDK-DGPOFWGLSA-L
XLogP-6.72
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.82
LogP ≤ 5-6.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57053468
bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57283561
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
1-(3-chlorophenoxy)-3-(1-methylsulfonylpropan-2-ylamino)propan-2-ol
CID 64643980
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914300
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-ethyl-N-methylpropanamide
CID 103108426
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
CID 67587984
bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 67581074

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 15340705) is disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@@H](O)COc1cccc(Cl)c1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is VAHSGEFRIAZGDK-DGPOFWGLSA-L. The full InChI is InChI=1S/C21H22ClNO8.2Na/c1-12(23-10-15(24)11-29-16-4-2-3-14(22)9-16)7-13-5-6-17-18(8-13)31-21(30-17,19(25)26)20(27)28;;/h2-6,8-9,12,15,23-24H,7,10-11H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t12-,15-;;/m1../s1.
What are the key properties of disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 495.82 g/mol, XLogP of -6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 15340705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).