2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione

C18H12INO2 — CID 58100104

IUPAC2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC#Cc1ccc(I)cc1
InChIInChI=1S/C18H12INO2/c19-14-10-8-13(9-11-14)5-3-4-12-20-17(21)15-6-1-2-7-16(15)18(20)22/h1-2,6-11H,4,12H2
InChIKeyRFRROIDZWHJBNJ-UHFFFAOYSA-N
MW401.20 g/mol
LogP3.33
Rot. Bonds2

About 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione

2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione (PubChem CID 58100104) has the molecular formula C18H12INO2 and a molecular weight of 401.20 g/mol. Its IUPAC name is 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
PubChem CID58100104
Molecular FormulaC18H12INO2
Molecular Weight401.20 g/mol
Exact Mass400.99
IUPAC Name2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC#Cc1ccc(I)cc1
InChIInChI=1S/C18H12INO2/c19-14-10-8-13(9-11-14)5-3-4-12-20-17(21)15-6-1-2-7-16(15)18(20)22/h1-2,6-11H,4,12H2
InChIKeyRFRROIDZWHJBNJ-UHFFFAOYSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
CID 162705716
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
CID 67203127
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)ethanesulfonamide
CID 45379603
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(5-methanimidoylthiophen-2-yl)but-3-ynyl]isoindole-1,3-dione
CID 170375521
2-[4-[5-(hydroxyiminomethyl)thiophen-2-yl]but-3-ynyl]isoindole-1,3-dione
CID 167013849
methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate
CID 20598527
2-[4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]but-3-ynyl]isoindole-1,3-dione
CID 170375332
5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
CID 53397867
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione (CID 58100104) is 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC#Cc1ccc(I)cc1.
What is the InChIKey of 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione?
The InChIKey is RFRROIDZWHJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12INO2/c19-14-10-8-13(9-11-14)5-3-4-12-20-17(21)15-6-1-2-7-16(15)18(20)22/h1-2,6-11H,4,12H2.
What are the key properties of 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione?
2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione has a molecular weight of 401.20 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 58100104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).