methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate

C17H20O5 — CID 21497772

IUPACmethyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCc2cccc(OC)c2)CC(=O)CCC1=O
InChIInChI=1S/C17H20O5/c1-21-14-5-3-4-12(10-14)8-9-17(16(20)22-2)11-13(18)6-7-15(17)19/h3-5,10H,6-9,11H2,1-2H3
InChIKeyNFNZHPYNPMYZML-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.11
Rot. Bonds5

About methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate

methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate (PubChem CID 21497772) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate
PubChem CID21497772
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCc2cccc(OC)c2)CC(=O)CCC1=O
InChIInChI=1S/C17H20O5/c1-21-14-5-3-4-12(10-14)8-9-17(16(20)22-2)11-13(18)6-7-15(17)19/h3-5,10H,6-9,11H2,1-2H3
InChIKeyNFNZHPYNPMYZML-UHFFFAOYSA-N
XLogP2.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclopentane-1,3-dione
CID 21485528
N-[1-[2-(3-methoxyphenyl)ethyl]cyclohexyl]acetamide
CID 70592832
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
2-[2-(3-methoxyphenyl)ethyl]-2-methyloxirane
CID 58065884
2-[6-(3-methoxyphenyl)-3-oxohexyl]-2-propylcyclohexane-1,3-dione
CID 21485618
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
methyl 8-[(3-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 131709908
1-[2-(3-methoxyphenyl)ethyl]cyclopentan-1-amine
CID 67382706
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
1-[2-(3-methoxyphenyl)ethyl]cyclohexane-1-carbaldehyde
CID 10586534
N-hydroxy-8-(3-methoxyphenyl)octanamide
CID 155529506
6-[3-(3-methoxyphenyl)propylamino]pyridine-2-carboxylic acid
CID 122053549

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate (CID 21497772) is methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate is COC(=O)C1(CCc2cccc(OC)c2)CC(=O)CCC1=O.
What is the InChIKey of methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate?
The InChIKey is NFNZHPYNPMYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-21-14-5-3-4-12(10-14)8-9-17(16(20)22-2)11-13(18)6-7-15(17)19/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate?
methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-methoxyphenyl)ethyl]-2,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 21497772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).