ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate

C23H21F2NO5 — CID 138631393

IUPACethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N3C(=O)c4c(F)ccc(F)c4C3=O)cc2)CCC1COC
InChIInChI=1S/C23H21F2NO5/c1-3-31-22(29)23(11-10-14(23)12-30-2)13-4-6-15(7-5-13)26-20(27)18-16(24)8-9-17(25)19(18)21(26)28/h4-9,14H,3,10-12H2,1-2H3
InChIKeyZZDUGSVYLDQSPB-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.62
Rot. Bonds6

About ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate

ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate (PubChem CID 138631393) has the molecular formula C23H21F2NO5 and a molecular weight of 429.42 g/mol. Its IUPAC name is ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate
PubChem CID138631393
Molecular FormulaC23H21F2NO5
Molecular Weight429.42 g/mol
Exact Mass429.14
IUPAC Nameethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N3C(=O)c4c(F)ccc(F)c4C3=O)cc2)CCC1COC
InChIInChI=1S/C23H21F2NO5/c1-3-31-22(29)23(11-10-14(23)12-30-2)13-4-6-15(7-5-13)26-20(27)18-16(24)8-9-17(25)19(18)21(26)28/h4-9,14H,3,10-12H2,1-2H3
InChIKeyZZDUGSVYLDQSPB-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-(4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)phenyl)butyric acid
CID 3024093
Benzeneacetic acid, 4-(3-oxo-1,2-benzisoselenazol-2(3H)-yl)-alpha-methyl-, ethyl ester
CID 3067571
2-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]ethyl acetate
CID 854188
Ethyl 2-[4-(1-Oxoisoindolin-2-yl)phenyl]propanoate
CID 10946804
Ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 12404734
Indobufen Impurity 5
CID 15470128
Indobufen Impurity N2
CID 22767614
2-(4-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)phenyl)propionic acid
CID 101056
4-[4-(6-Fluoro-1-oxo-1,3-dihydro-isoindol-2-yl)-phenyl]-butyric acid ethyl ester
CID 67045731
1-[4-(4,7-difluoro-3-oxo-1H-isoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 138609225
Ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate
CID 138609263
1-[4-(4,7-Difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 138609292

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate (CID 138631393) is ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2ccc(N3C(=O)c4c(F)ccc(F)c4C3=O)cc2)CCC1COC.
What is the InChIKey of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate?
The InChIKey is ZZDUGSVYLDQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5/c1-3-31-22(29)23(11-10-14(23)12-30-2)13-4-6-15(7-5-13)26-20(27)18-16(24)8-9-17(25)19(18)21(26)28/h4-9,14H,3,10-12H2,1-2H3.
What are the key properties of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate?
ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate has a molecular weight of 429.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]-2-(methoxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 138631393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).