cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate

C19H14FNO4 — CID 174738917

IUPACcyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
SMILESO=C(OC1CCC1)c1ccc(F)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H14FNO4/c20-15-9-8-11(19(24)25-12-4-3-5-12)10-16(15)21-17(22)13-6-1-2-7-14(13)18(21)23/h1-2,6-10,12H,3-5H2
InChIKeyMKXOAAPCEJINOW-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.34
Rot. Bonds3

About cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate

cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate (PubChem CID 174738917) has the molecular formula C19H14FNO4 and a molecular weight of 339.32 g/mol. Its IUPAC name is cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namecyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
PubChem CID174738917
Molecular FormulaC19H14FNO4
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Namecyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
SMILESO=C(OC1CCC1)c1ccc(F)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H14FNO4/c20-15-9-8-11(19(24)25-12-4-3-5-12)10-16(15)21-17(22)13-6-1-2-7-14(13)18(21)23/h1-2,6-10,12H,3-5H2
InChIKeyMKXOAAPCEJINOW-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
cyclopentyl 4-fluorobenzoate
CID 579482
cyclohexyl 4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177393
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate
CID 168519228
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
The IUPAC name of cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate (CID 174738917) is cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate.
What is the SMILES notation for cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
The canonical SMILES for cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate is O=C(OC1CCC1)c1ccc(F)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
The InChIKey is MKXOAAPCEJINOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4/c20-15-9-8-11(19(24)25-12-4-3-5-12)10-16(15)21-17(22)13-6-1-2-7-14(13)18(21)23/h1-2,6-10,12H,3-5H2.
What are the key properties of cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate has a molecular weight of 339.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate is sourced from PubChem (CID 174738917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).