5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid

C15H11FINO4 — CID 67866615

IUPAC5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1I
InChIInChI=1S/C15H11FINO4/c16-10-6-11(17)9(15(21)22)5-12(10)18-13(19)7-3-1-2-4-8(7)14(18)20/h5-6H,1-4H2,(H,21,22)
InChIKeyOMFUWKZXUBNZOL-UHFFFAOYSA-N
MW415.16 g/mol
LogP2.87
Rot. Bonds2

About 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid

5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid (PubChem CID 67866615) has the molecular formula C15H11FINO4 and a molecular weight of 415.16 g/mol. Its IUPAC name is 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
PubChem CID67866615
Molecular FormulaC15H11FINO4
Molecular Weight415.16 g/mol
Exact Mass414.97
IUPAC Name5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1I
InChIInChI=1S/C15H11FINO4/c16-10-6-11(17)9(15(21)22)5-12(10)18-13(19)7-3-1-2-4-8(7)14(18)20/h5-6H,1-4H2,(H,21,22)
InChIKeyOMFUWKZXUBNZOL-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid
CID 167333172
2-[2-bromo-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
CID 70412826
4,5-difluoro-2-iodobenzoic acid
CID 14997472
2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetic acid
CID 13454494
2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-N-methoxysulfinylbenzamide
CID 59887653
[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate
CID 134124270
2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-nitrophenyl]sulfanylacetic acid
CID 139625860
propan-2-yl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoyl]sulfanylacetate
CID 88512156
N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide
CID 134092297
4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,5,6-tetrafluorobenzoic acid
CID 167333138
3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 45481946
(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide
CID 169101158

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid?
The IUPAC name of 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid (CID 67866615) is 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid.
What is the SMILES notation for 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid?
The canonical SMILES for 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid is O=C(O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1I.
What is the InChIKey of 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid?
The InChIKey is OMFUWKZXUBNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FINO4/c16-10-6-11(17)9(15(21)22)5-12(10)18-13(19)7-3-1-2-4-8(7)14(18)20/h5-6H,1-4H2,(H,21,22).
What are the key properties of 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid?
5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid has a molecular weight of 415.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid is sourced from PubChem (CID 67866615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).