2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate

C19H15ClFNO4 — CID 100933024

IUPAC2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
SMILESCC(C)COC(=O)c1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl
InChIInChI=1S/C19H15ClFNO4/c1-10(2)9-26-19(25)13-7-16(15(21)8-14(13)20)22-17(23)11-5-3-4-6-12(11)18(22)24/h3-8,10H,9H2,1-2H3
InChIKeyMRJBPYTXPOESLA-UHFFFAOYSA-N
MW375.78 g/mol
LogP4.09
Rot. Bonds4

About 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate

2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate (PubChem CID 100933024) has the molecular formula C19H15ClFNO4 and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
PubChem CID100933024
Molecular FormulaC19H15ClFNO4
Molecular Weight375.78 g/mol
Exact Mass375.07
IUPAC Name2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
SMILESCC(C)COC(=O)c1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl
InChIInChI=1S/C19H15ClFNO4/c1-10(2)9-26-19(25)13-7-16(15(21)8-14(13)20)22-17(23)11-5-3-4-6-12(11)18(22)24/h3-8,10H,9H2,1-2H3
InChIKeyMRJBPYTXPOESLA-UHFFFAOYSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 54.09
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

2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride
CID 22623295
2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
CID 165341063
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374
propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 57029370
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
The IUPAC name of 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate (CID 100933024) is 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate is CC(C)COC(=O)c1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl.
What is the InChIKey of 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
The InChIKey is MRJBPYTXPOESLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c1-10(2)9-26-19(25)13-7-16(15(21)8-14(13)20)22-17(23)11-5-3-4-6-12(11)18(22)24/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate?
2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate has a molecular weight of 375.78 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate is sourced from PubChem (CID 100933024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).