[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C26H29NO8 — CID 42980702

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C26H29NO8/c1-3-4-5-12-32-19-8-6-18(7-9-19)22(29)10-11-26(31)33-15-25(30)27-21-14-24-23(34-16-35-24)13-20(21)17(2)28/h6-9,13-14H,3-5,10-12,15-16H2,1-2H3,(H,27,30)
InChIKeyBSYRMYHLXZMUHE-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.33
Rot. Bonds13

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 42980702) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID42980702
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C26H29NO8/c1-3-4-5-12-32-19-8-6-18(7-9-19)22(29)10-11-26(31)33-15-25(30)27-21-14-24-23(34-16-35-24)13-20(21)17(2)28/h6-9,13-14H,3-5,10-12,15-16H2,1-2H3,(H,27,30)
InChIKeyBSYRMYHLXZMUHE-UHFFFAOYSA-N
XLogP4.33
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.33
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

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(4-methylphenoxy)butanamide
CID 18076867
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16503896
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551090
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 42980702) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is BSYRMYHLXZMUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO8/c1-3-4-5-12-32-19-8-6-18(7-9-19)22(29)10-11-26(31)33-15-25(30)27-21-14-24-23(34-16-35-24)13-20(21)17(2)28/h6-9,13-14H,3-5,10-12,15-16H2,1-2H3,(H,27,30).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 483.52 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 42980702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).