ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate

C14H17ClO4 — CID 58836585

IUPACethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(OC)cc1Cl)C(C)=O
InChIInChI=1S/C14H17ClO4/c1-4-19-14(17)12(9(2)16)7-10-5-6-11(18-3)8-13(10)15/h5-6,8,12H,4,7H2,1-3H3
InChIKeyCGUIVSBHWLBFAG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate

ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate (PubChem CID 58836585) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
PubChem CID58836585
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(OC)cc1Cl)C(C)=O
InChIInChI=1S/C14H17ClO4/c1-4-19-14(17)12(9(2)16)7-10-5-6-11(18-3)8-13(10)15/h5-6,8,12H,4,7H2,1-3H3
InChIKeyCGUIVSBHWLBFAG-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
CID 144913014
2-[(2-chloro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 83942427
2-(2-chloro-4-methoxyphenyl)-N,N-diethylacetamide
CID 110769985
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104
ethyl 2-(2-chloro-4-methoxyphenyl)-2-(methylamino)acetate
CID 116961334
ethyl 2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 62962945
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate (CID 58836585) is ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccc(OC)cc1Cl)C(C)=O.
What is the InChIKey of ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate?
The InChIKey is CGUIVSBHWLBFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-4-19-14(17)12(9(2)16)7-10-5-6-11(18-3)8-13(10)15/h5-6,8,12H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate has a molecular weight of 284.74 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 58836585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).