benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate

C21H24O5 — CID 18370526

IUPACbenzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
SMILESCOc1ccc(OC)c(C(C)C(C(C)=O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O5/c1-14(18-12-17(24-3)10-11-19(18)25-4)20(15(2)22)21(23)26-13-16-8-6-5-7-9-16/h5-12,14,20H,13H2,1-4H3
InChIKeyZRMBFYDLUGVJFU-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.76
Rot. Bonds8

About benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate

benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate (PubChem CID 18370526) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Namebenzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
PubChem CID18370526
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namebenzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
SMILESCOc1ccc(OC)c(C(C)C(C(C)=O)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H24O5/c1-14(18-12-17(24-3)10-11-19(18)25-4)20(15(2)22)21(23)26-13-16-8-6-5-7-9-16/h5-12,14,20H,13H2,1-4H3
InChIKeyZRMBFYDLUGVJFU-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
benzyl 2-acetyl-3-(1-chloronaphthalen-2-yl)butanoate
CID 18370167
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
CID 102159626
benzyl N-(2,5-dimethoxyanilino)carbamate
CID 141011379
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate?
The IUPAC name of benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate (CID 18370526) is benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate.
What is the SMILES notation for benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate?
The canonical SMILES for benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate is COc1ccc(OC)c(C(C)C(C(C)=O)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate?
The InChIKey is ZRMBFYDLUGVJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-14(18-12-17(24-3)10-11-19(18)25-4)20(15(2)22)21(23)26-13-16-8-6-5-7-9-16/h5-12,14,20H,13H2,1-4H3.
What are the key properties of benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate?
benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate has a molecular weight of 356.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate is sourced from PubChem (CID 18370526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).