3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C21H29NO6 — CID 120700207

IUPAC3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESC=CCc1ccc(OCC(=O)NC2(C(=O)O)CC(OCC)C2(C)C)c(OC)c1
InChIInChI=1S/C21H29NO6/c1-6-8-14-9-10-15(16(11-14)26-5)28-13-18(23)22-21(19(24)25)12-17(27-7-2)20(21,3)4/h6,9-11,17H,1,7-8,12-13H2,2-5H3,(H,22,23)(H,24,25)
InChIKeyTUFFXKIKPUFPOA-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.58
Rot. Bonds10

About 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700207) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700207
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESC=CCc1ccc(OCC(=O)NC2(C(=O)O)CC(OCC)C2(C)C)c(OC)c1
InChIInChI=1S/C21H29NO6/c1-6-8-14-9-10-15(16(11-14)26-5)28-13-18(23)22-21(19(24)25)12-17(27-7-2)20(21,3)4/h6,9-11,17H,1,7-8,12-13H2,2-5H3,(H,22,23)(H,24,25)
InChIKeyTUFFXKIKPUFPOA-UHFFFAOYSA-N
XLogP2.58
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699573
3-ethoxy-1-[[2-(2-fluoro-5-methylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699491
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700277
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18083381
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
N-butyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78767935
N-(4-ethoxyphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26915649
N-benzhydryl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 7714022
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216393
N-(5-bromo-2-pyridinyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78799662

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700207) is 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is C=CCc1ccc(OCC(=O)NC2(C(=O)O)CC(OCC)C2(C)C)c(OC)c1.
What is the InChIKey of 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is TUFFXKIKPUFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-6-8-14-9-10-15(16(11-14)26-5)28-13-18(23)22-21(19(24)25)12-17(27-7-2)20(21,3)4/h6,9-11,17H,1,7-8,12-13H2,2-5H3,(H,22,23)(H,24,25).
What are the key properties of 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).