bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C39H43NO11 — CID 57053468

IUPACbis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCOCc1ccc(OCC(O)CNC(C)Cc2ccc3c(c2)OC(C(=O)Oc2ccc(COC)cc2)(C(=O)Oc2ccc(COC)cc2)O3)cc1
InChIInChI=1S/C39H43NO11/c1-26(40-21-31(41)25-47-32-12-5-27(6-13-32)22-44-2)19-30-11-18-35-36(20-30)51-39(50-35,37(42)48-33-14-7-28(8-15-33)23-45-3)38(43)49-34-16-9-29(10-17-34)24-46-4/h5-18,20,26,31,40-41H,19,21-25H2,1-4H3
InChIKeyKQXVYLHWLBJHGK-UHFFFAOYSA-N
MW701.77 g/mol
LogP4.76
Rot. Bonds18

About bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 57053468) has the molecular formula C39H43NO11 and a molecular weight of 701.77 g/mol. Its IUPAC name is bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID57053468
Molecular FormulaC39H43NO11
Molecular Weight701.77 g/mol
Exact Mass701.28
IUPAC Namebis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCOCc1ccc(OCC(O)CNC(C)Cc2ccc3c(c2)OC(C(=O)Oc2ccc(COC)cc2)(C(=O)Oc2ccc(COC)cc2)O3)cc1
InChIInChI=1S/C39H43NO11/c1-26(40-21-31(41)25-47-32-12-5-27(6-13-32)22-44-2)19-30-11-18-35-36(20-30)51-39(50-35,37(42)48-33-14-7-28(8-15-33)23-45-3)38(43)49-34-16-9-29(10-17-34)24-46-4/h5-18,20,26,31,40-41H,19,21-25H2,1-4H3
InChIKeyKQXVYLHWLBJHGK-UHFFFAOYSA-N
XLogP4.76
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.77
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57283561
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium
CID 67683856
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363

Frequently Asked Questions

What is the IUPAC name of bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 57053468) is bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is COCc1ccc(OCC(O)CNC(C)Cc2ccc3c(c2)OC(C(=O)Oc2ccc(COC)cc2)(C(=O)Oc2ccc(COC)cc2)O3)cc1.
What is the InChIKey of bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is KQXVYLHWLBJHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO11/c1-26(40-21-31(41)25-47-32-12-5-27(6-13-32)22-44-2)19-30-11-18-35-36(20-30)51-39(50-35,37(42)48-33-14-7-28(8-15-33)23-45-3)38(43)49-34-16-9-29(10-17-34)24-46-4/h5-18,20,26,31,40-41H,19,21-25H2,1-4H3.
What are the key properties of bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 701.77 g/mol, XLogP of 4.76, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 57053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).