2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione

C28H26I2N2O4 — CID 159433141

IUPAC2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC/C=C\I.O=C1c2ccccc2C(=O)N1CCCCC#CI
InChIInChI=1S/C14H14INO2.C14H12INO2/c2*15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-5,7-9H,1-2,6,10H2;3-4,7-8H,1-2,6,10H2/b9-5-;
InChIKeyLRFVFCPEDNLDTR-UYTGOYFPSA-N
MW708.33 g/mol
LogP6.25
Rot. Bonds9

About 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione

2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione (PubChem CID 159433141) has the molecular formula C28H26I2N2O4 and a molecular weight of 708.33 g/mol. Its IUPAC name is 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione
PubChem CID159433141
Molecular FormulaC28H26I2N2O4
Molecular Weight708.33 g/mol
Exact Mass708.00
IUPAC Name2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC/C=C\I.O=C1c2ccccc2C(=O)N1CCCCC#CI
InChIInChI=1S/C14H14INO2.C14H12INO2/c2*15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-5,7-9H,1-2,6,10H2;3-4,7-8H,1-2,6,10H2/b9-5-;
InChIKeyLRFVFCPEDNLDTR-UYTGOYFPSA-N
XLogP6.25
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.33
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
CID 88976080
CID 88976080
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione (CID 159433141) is 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC/C=C\I.O=C1c2ccccc2C(=O)N1CCCCC#CI.
What is the InChIKey of 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione?
The InChIKey is LRFVFCPEDNLDTR-UYTGOYFPSA-N. The full InChI is InChI=1S/C14H14INO2.C14H12INO2/c2*15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-5,7-9H,1-2,6,10H2;3-4,7-8H,1-2,6,10H2/b9-5-;.
What are the key properties of 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione?
2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione has a molecular weight of 708.33 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione is sourced from PubChem (CID 159433141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).