ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate

C23H26O5 — CID 19363908

IUPACethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(c1ccc2c(c1)OCO2)C(C=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26O5/c1-5-26-22(25)21(16-8-11-19-20(12-16)28-14-27-19)18(13-24)15-6-9-17(10-7-15)23(2,3)4/h6-13,18,21H,5,14H2,1-4H3
InChIKeyJFNJFCLERRPSNL-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate

ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate (PubChem CID 19363908) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
PubChem CID19363908
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(c1ccc2c(c1)OCO2)C(C=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26O5/c1-5-26-22(25)21(16-8-11-19-20(12-16)28-14-27-19)18(13-24)15-6-9-17(10-7-15)23(2,3)4/h6-13,18,21H,5,14H2,1-4H3
InChIKeyJFNJFCLERRPSNL-UHFFFAOYSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 19363981
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
CID 21484382
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate (CID 19363908) is ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate is CCOC(=O)C(c1ccc2c(c1)OCO2)C(C=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate?
The InChIKey is JFNJFCLERRPSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-5-26-22(25)21(16-8-11-19-20(12-16)28-14-27-19)18(13-24)15-6-9-17(10-7-15)23(2,3)4/h6-13,18,21H,5,14H2,1-4H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate?
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate has a molecular weight of 382.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate is sourced from PubChem (CID 19363908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).