5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C20H18ClNO7-2 — CID 4281354

IUPAC5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2
InChIKeyJEDJMKTVUPSHFW-UHFFFAOYSA-L
MW419.82 g/mol
LogP-0.44
Rot. Bonds8

About 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 4281354) has the molecular formula C20H18ClNO7-2 and a molecular weight of 419.82 g/mol. Its IUPAC name is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID4281354
Molecular FormulaC20H18ClNO7-2
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2
InChIKeyJEDJMKTVUPSHFW-UHFFFAOYSA-L
XLogP-0.44
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
CID 172837234
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(dibutylcarbamoyl)-1,3-benzodioxole-2-carboxylic acid
CID 67587984
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
bis(3-phenylprop-2-enyl) 5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 67581074
bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2-pentoxyethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
CID 100937825
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
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 4281354) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is CC(Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is JEDJMKTVUPSHFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2.
What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 419.82 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 4281354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).