2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate

C18H14FNO5 — CID 7991343

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C18H14FNO5/c1-24-15-7-6-11(10-14(15)19)18(23)25-9-8-20-16(21)12-4-2-3-5-13(12)17(20)22/h2-7,10H,8-9H2,1H3
InChIKeySISWXEUNBKWYBC-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.29
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate (PubChem CID 7991343) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
PubChem CID7991343
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C18H14FNO5/c1-24-15-7-6-11(10-14(15)19)18(23)25-9-8-20-16(21)12-4-2-3-5-13(12)17(20)22/h2-7,10H,8-9H2,1H3
InChIKeySISWXEUNBKWYBC-UHFFFAOYSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.29
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 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194690
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8666836
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2124108
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187
3-(1,3-dioxoisoindol-2-yl)propyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55492493
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 3-methoxy-4-phenylmethoxybenzoate
CID 166232659
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate (CID 7991343) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate?
The InChIKey is SISWXEUNBKWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5/c1-24-15-7-6-11(10-14(15)19)18(23)25-9-8-20-16(21)12-4-2-3-5-13(12)17(20)22/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate has a molecular weight of 343.31 g/mol, XLogP of 2.29, 5 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 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).