2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C23H29NO8S — CID 55322667

IUPAC2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCCCOc1ccc(OCCOC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H29NO8S/c1-2-12-28-18-5-7-19(8-6-18)29-13-16-32-23(25)4-3-11-24-33(26,27)20-9-10-21-22(17-20)31-15-14-30-21/h5-10,17,24H,2-4,11-16H2,1H3
InChIKeyZHOJIWUCCHAFHE-UHFFFAOYSA-N
MW479.55 g/mol
LogP2.93
Rot. Bonds13

About 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 55322667) has the molecular formula C23H29NO8S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID55322667
Molecular FormulaC23H29NO8S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Name2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCCCOc1ccc(OCCOC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H29NO8S/c1-2-12-28-18-5-7-19(8-6-18)29-13-16-32-23(25)4-3-11-24-33(26,27)20-9-10-21-22(17-20)31-15-14-30-21/h5-10,17,24H,2-4,11-16H2,1H3
InChIKeyZHOJIWUCCHAFHE-UHFFFAOYSA-N
XLogP2.93
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
ethyl 4-[(4-butoxyphenyl)sulfonylamino]butanoate
CID 3867578
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349157
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
2-(4-propoxyphenoxy)ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324017
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 3407201
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 55322667) is 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is CCCOc1ccc(OCCOC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is ZHOJIWUCCHAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO8S/c1-2-12-28-18-5-7-19(8-6-18)29-13-16-32-23(25)4-3-11-24-33(26,27)20-9-10-21-22(17-20)31-15-14-30-21/h5-10,17,24H,2-4,11-16H2,1H3.
What are the key properties of 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 479.55 g/mol, XLogP of 2.93, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 55322667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).