methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate

C13H16O4 — CID 95452456

IUPACmethyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
SMILESCCc1cc(C(=O)CC(=O)OC)ccc1OC
InChIInChI=1S/C13H16O4/c1-4-9-7-10(5-6-12(9)16-2)11(14)8-13(15)17-3/h5-7H,4,8H2,1-3H3
InChIKeyJMWXSFCOZJHJTN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.00
Rot. Bonds5

About methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate

methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate (PubChem CID 95452456) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
PubChem CID95452456
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
SMILESCCc1cc(C(=O)CC(=O)OC)ccc1OC
InChIInChI=1S/C13H16O4/c1-4-9-7-10(5-6-12(9)16-2)11(14)8-13(15)17-3/h5-7H,4,8H2,1-3H3
InChIKeyJMWXSFCOZJHJTN-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.00
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

2-[2-(3-ethyl-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 71264426
1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
CID 82054156
N-cyclopropyl-3-ethyl-4-methoxybenzamide
CID 110761892
1-(3-ethyl-4-methoxyphenyl)-2-piperazin-1-ylethanone
CID 95468407
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95461156
1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116916982
1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 82054209
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95463518
1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione
CID 163651211
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate (CID 95452456) is methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate is CCc1cc(C(=O)CC(=O)OC)ccc1OC.
What is the InChIKey of methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is JMWXSFCOZJHJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-9-7-10(5-6-12(9)16-2)11(14)8-13(15)17-3/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate?
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 236.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 95452456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).