4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid

C21H28O6 — CID 70315449

IUPAC4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid
SMILESCCOC(=O)CC1(CCC(Cc2ccc(CC(=O)OC)cc2)C(=O)O)CC1
InChIInChI=1S/C21H28O6/c1-3-27-19(23)14-21(10-11-21)9-8-17(20(24)25)12-15-4-6-16(7-5-15)13-18(22)26-2/h4-7,17H,3,8-14H2,1-2H3,(H,24,25)
InChIKeyXSGQXHTZZOWDBQ-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.16
Rot. Bonds11

About 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid

4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid (PubChem CID 70315449) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid
PubChem CID70315449
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid
SMILESCCOC(=O)CC1(CCC(Cc2ccc(CC(=O)OC)cc2)C(=O)O)CC1
InChIInChI=1S/C21H28O6/c1-3-27-19(23)14-21(10-11-21)9-8-17(20(24)25)12-15-4-6-16(7-5-15)13-18(22)26-2/h4-7,17H,3,8-14H2,1-2H3,(H,24,25)
InChIKeyXSGQXHTZZOWDBQ-UHFFFAOYSA-N
XLogP3.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid with MolForge

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Related Compounds

4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid
CID 67499628
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate
CID 141176548
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate
CID 91190874
ethyl 2-phenylacetate
CID 7590
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
diethyl (2S)-2-benzylbutanedioate
CID 24748926
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
ethyl 2-[1-(2-thiophen-2-ylethyl)cyclopentyl]acetate
CID 10778190

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid?
The IUPAC name of 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid (CID 70315449) is 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid is CCOC(=O)CC1(CCC(Cc2ccc(CC(=O)OC)cc2)C(=O)O)CC1.
What is the InChIKey of 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid?
The InChIKey is XSGQXHTZZOWDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-3-27-19(23)14-21(10-11-21)9-8-17(20(24)25)12-15-4-6-16(7-5-15)13-18(22)26-2/h4-7,17H,3,8-14H2,1-2H3,(H,24,25).
What are the key properties of 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid?
4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid has a molecular weight of 376.45 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 70315449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).