2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate

C17H11F2NO4 — CID 4545184

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H11F2NO4/c18-11-7-10(8-12(19)9-11)17(23)24-6-5-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,7-9H,5-6H2
InChIKeyQDGWWRWWVWWIBC-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.42
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate (PubChem CID 4545184) has the molecular formula C17H11F2NO4 and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
PubChem CID4545184
Molecular FormulaC17H11F2NO4
Molecular Weight331.27 g/mol
Exact Mass331.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H11F2NO4/c18-11-7-10(8-12(19)9-11)17(23)24-6-5-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,7-9H,5-6H2
InChIKeyQDGWWRWWVWWIBC-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.42
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)propyl 4-fluorobenzoate
CID 31981087
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
(1,3-dioxoisoindol-2-yl) 3,5-difluorobenzoate
CID 154719363
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate (CID 4545184) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate?
The InChIKey is QDGWWRWWVWWIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO4/c18-11-7-10(8-12(19)9-11)17(23)24-6-5-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-4,7-9H,5-6H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate has a molecular weight of 331.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate is sourced from PubChem (CID 4545184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).