[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate

C22H24O5 — CID 34314975

IUPAC[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCc2ccc3c(c2)OCO3)c(C)c(C)c1C
InChIInChI=1S/C22H24O5/c1-13-9-18(16(4)15(3)14(13)2)19(23)11-25-22(24)8-6-17-5-7-20-21(10-17)27-12-26-20/h5,7,9-10H,6,8,11-12H2,1-4H3
InChIKeyVFSIFSHUZNJJAQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.01
Rot. Bonds6

About [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 34314975) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID34314975
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCc1cc(C(=O)COC(=O)CCc2ccc3c(c2)OCO3)c(C)c(C)c1C
InChIInChI=1S/C22H24O5/c1-13-9-18(16(4)15(3)14(13)2)19(23)11-25-22(24)8-6-17-5-7-20-21(10-17)27-12-26-20/h5,7,9-10H,6,8,11-12H2,1-4H3
InChIKeyVFSIFSHUZNJJAQ-UHFFFAOYSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 25291511
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654320
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4001325
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115594806
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 34314975) is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate is Cc1cc(C(=O)COC(=O)CCc2ccc3c(c2)OCO3)c(C)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is VFSIFSHUZNJJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-13-9-18(16(4)15(3)14(13)2)19(23)11-25-22(24)8-6-17-5-7-20-21(10-17)27-12-26-20/h5,7,9-10H,6,8,11-12H2,1-4H3.
What are the key properties of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 368.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 34314975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).