5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one

C21H19FINO4 — CID 58277509

IUPAC5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one
SMILESC=COCCOCC(=O)c1cc2c(cc1Cc1ccc(I)cc1F)C(=O)NC2
InChIInChI=1S/C21H19FINO4/c1-2-27-5-6-28-12-20(25)17-9-15-11-24-21(26)18(15)8-14(17)7-13-3-4-16(23)10-19(13)22/h2-4,8-10H,1,5-7,11-12H2,(H,24,26)
InChIKeyNXNBJAAFRZJGBU-UHFFFAOYSA-N
MW495.29 g/mol
LogP3.62
Rot. Bonds9

About 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one

5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one (PubChem CID 58277509) has the molecular formula C21H19FINO4 and a molecular weight of 495.29 g/mol. Its IUPAC name is 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one
PubChem CID58277509
Molecular FormulaC21H19FINO4
Molecular Weight495.29 g/mol
Exact Mass495.03
IUPAC Name5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one
SMILESC=COCCOCC(=O)c1cc2c(cc1Cc1ccc(I)cc1F)C(=O)NC2
InChIInChI=1S/C21H19FINO4/c1-2-27-5-6-28-12-20(25)17-9-15-11-24-21(26)18(15)8-14(17)7-13-3-4-16(23)10-19(13)22/h2-4,8-10H,1,5-7,11-12H2,(H,24,26)
InChIKeyNXNBJAAFRZJGBU-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one (CID 58277509) is 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one is C=COCCOCC(=O)c1cc2c(cc1Cc1ccc(I)cc1F)C(=O)NC2.
What is the InChIKey of 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is NXNBJAAFRZJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FINO4/c1-2-27-5-6-28-12-20(25)17-9-15-11-24-21(26)18(15)8-14(17)7-13-3-4-16(23)10-19(13)22/h2-4,8-10H,1,5-7,11-12H2,(H,24,26).
What are the key properties of 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one?
5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 495.29 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).