bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

C36H37NO10 — CID 57283561

IUPACbis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCOc1ccc(OC(=O)C2(C(=O)Oc3ccc(OC)cc3)Oc3ccc(CC(C)NCC(O)COc4ccc(C)cc4)cc3O2)cc1
InChIInChI=1S/C36H37NO10/c1-23-5-8-29(9-6-23)43-22-26(38)21-37-24(2)19-25-7-18-32-33(20-25)47-36(46-32,34(39)44-30-14-10-27(41-3)11-15-30)35(40)45-31-16-12-28(42-4)13-17-31/h5-18,20,24,26,37-38H,19,21-22H2,1-4H3
InChIKeyIXWIHXUKUSHACB-UHFFFAOYSA-N
MW643.69 g/mol
LogP4.65
Rot. Bonds14

About bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 57283561) has the molecular formula C36H37NO10 and a molecular weight of 643.69 g/mol. Its IUPAC name is bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID57283561
Molecular FormulaC36H37NO10
Molecular Weight643.69 g/mol
Exact Mass643.24
IUPAC Namebis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCOc1ccc(OC(=O)C2(C(=O)Oc3ccc(OC)cc3)Oc3ccc(CC(C)NCC(O)COc4ccc(C)cc4)cc3O2)cc1
InChIInChI=1S/C36H37NO10/c1-23-5-8-29(9-6-23)43-22-26(38)21-37-24(2)19-25-7-18-32-33(20-25)47-36(46-32,34(39)44-30-14-10-27(41-3)11-15-30)35(40)45-31-16-12-28(42-4)13-17-31/h5-18,20,24,26,37-38H,19,21-22H2,1-4H3
InChIKeyIXWIHXUKUSHACB-UHFFFAOYSA-N
XLogP4.65
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57053468
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
ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
CID 91207611
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 92680005
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 57283561) is bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is COc1ccc(OC(=O)C2(C(=O)Oc3ccc(OC)cc3)Oc3ccc(CC(C)NCC(O)COc4ccc(C)cc4)cc3O2)cc1.
What is the InChIKey of bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is IXWIHXUKUSHACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO10/c1-23-5-8-29(9-6-23)43-22-26(38)21-37-24(2)19-25-7-18-32-33(20-25)47-36(46-32,34(39)44-30-14-10-27(41-3)11-15-30)35(40)45-31-16-12-28(42-4)13-17-31/h5-18,20,24,26,37-38H,19,21-22H2,1-4H3.
What are the key properties of bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate?
bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 643.69 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 57283561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).