[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C20H19ClO5 — CID 7133273

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO5/c1-12(2)19(13-3-6-15(21)7-4-13)20(23)24-10-16(22)14-5-8-17-18(9-14)26-11-25-17/h3-9,12,19H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyCGLFRHIEBPGECD-IBGZPJMESA-N
MW374.82 g/mol
LogP4.23
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133273) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133273
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO5/c1-12(2)19(13-3-6-15(21)7-4-13)20(23)24-10-16(22)14-5-8-17-18(9-14)26-11-25-17/h3-9,12,19H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyCGLFRHIEBPGECD-IBGZPJMESA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 17412643
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-oxo-2-(4-phenylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209368
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209208
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133273) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is CGLFRHIEBPGECD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19ClO5/c1-12(2)19(13-3-6-15(21)7-4-13)20(23)24-10-16(22)14-5-8-17-18(9-14)26-11-25-17/h3-9,12,19H,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 374.82 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).