2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate

C18H13F2NO5 — CID 2629528

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F2NO5/c19-18(20)26-12-7-5-11(6-8-12)17(24)25-10-9-21-15(22)13-3-1-2-4-14(13)16(21)23/h1-8,18H,9-10H2
InChIKeyNNKYCEWYRHETCP-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.74
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate (PubChem CID 2629528) has the molecular formula C18H13F2NO5 and a molecular weight of 361.30 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
PubChem CID2629528
Molecular FormulaC18H13F2NO5
Molecular Weight361.30 g/mol
Exact Mass361.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H13F2NO5/c19-18(20)26-12-7-5-11(6-8-12)17(24)25-10-9-21-15(22)13-3-1-2-4-14(13)16(21)23/h1-8,18H,9-10H2
InChIKeyNNKYCEWYRHETCP-UHFFFAOYSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)-1-phenylpropoxy]benzoate
CID 142708152
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-[(2-cyanoacetyl)amino]benzoate
CID 2548735

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate (CID 2629528) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate?
The InChIKey is NNKYCEWYRHETCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO5/c19-18(20)26-12-7-5-11(6-8-12)17(24)25-10-9-21-15(22)13-3-1-2-4-14(13)16(21)23/h1-8,18H,9-10H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate has a molecular weight of 361.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2629528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).