ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate

C14H15ClO5 — CID 70461188

IUPACethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C(C)=O
InChIInChI=1S/C14H15ClO5/c1-3-18-14(17)10(8(2)16)4-9-5-12-13(6-11(9)15)20-7-19-12/h5-6,10H,3-4,7H2,1-2H3
InChIKeyZNHXHNZXUNPTGE-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate

ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate (PubChem CID 70461188) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
PubChem CID70461188
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C(C)=O
InChIInChI=1S/C14H15ClO5/c1-3-18-14(17)10(8(2)16)4-9-5-12-13(6-11(9)15)20-7-19-12/h5-6,10H,3-4,7H2,1-2H3
InChIKeyZNHXHNZXUNPTGE-UHFFFAOYSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.38
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

ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
CID 144913014
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
tert-butyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-3-[ethyl(methyl)amino]butanoate
CID 155724617
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117434344
ethyl (Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-3-hydroxyprop-2-enoate
CID 67387984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate (CID 70461188) is ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1cc2c(cc1Cl)OCO2)C(C)=O.
What is the InChIKey of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate?
The InChIKey is ZNHXHNZXUNPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-3-18-14(17)10(8(2)16)4-9-5-12-13(6-11(9)15)20-7-19-12/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate?
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate has a molecular weight of 298.72 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate is sourced from PubChem (CID 70461188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).