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

C21H17F2NO4 — CID 138609263

IUPACethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N3C(=O)c4c(F)ccc(F)c4C3=O)cc2)CCC1
InChIInChI=1S/C21H17F2NO4/c1-2-28-20(27)21(10-3-11-21)12-4-6-13(7-5-12)24-18(25)16-14(22)8-9-15(23)17(16)19(24)26/h4-9H,2-3,10-11H2,1H3
InChIKeyMTQRZNAQCBLOSW-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.75
Rot. Bonds4

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

ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate (PubChem CID 138609263) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate
PubChem CID138609263
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC Nameethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N3C(=O)c4c(F)ccc(F)c4C3=O)cc2)CCC1
InChIInChI=1S/C21H17F2NO4/c1-2-28-20(27)21(10-3-11-21)12-4-6-13(7-5-12)24-18(25)16-14(22)8-9-15(23)17(16)19(24)26/h4-9H,2-3,10-11H2,1H3
InChIKeyMTQRZNAQCBLOSW-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-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-Methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 765457
2-[4-(1,3-Dioxoisoindol-2-yl)phenyl]ethyl nitrate
CID 42623061
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
propyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoate
CID 1787267
Benzeneacetic acid, 4-(3-oxo-1,2-benzisoselenazol-2(3H)-yl)-, ethyl ester
CID 3067573
butyl (E)-3-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enoate
CID 44435700
2-(4-(3-(Trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)phenyl)isoindoline-1,3-dione
CID 167313152
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate (CID 138609263) is ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2ccc(N3C(=O)c4c(F)ccc(F)c4C3=O)cc2)CCC1.
What is the InChIKey of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate?
The InChIKey is MTQRZNAQCBLOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4/c1-2-28-20(27)21(10-3-11-21)12-4-6-13(7-5-12)24-18(25)16-14(22)8-9-15(23)17(16)19(24)26/h4-9H,2-3,10-11H2,1H3.
What are the key properties of ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate?
ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4,7-difluoro-1,3-dioxoisoindol-2-yl)phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 138609263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).