2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione

C28H24N2O4 — CID 122231020

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(CCCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24N2O4/c31-25-21-13-4-5-14-22(21)26(32)29(25)18-17-20(12-8-11-19-9-2-1-3-10-19)30-27(33)23-15-6-7-16-24(23)28(30)34/h1-7,9-10,13-16,20H,8,11-12,17-18H2
InChIKeyIOHRRXALWMNSBA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.36
Rot. Bonds8

About 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione

2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione (PubChem CID 122231020) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione
PubChem CID122231020
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(CCCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24N2O4/c31-25-21-13-4-5-14-22(21)26(32)29(25)18-17-20(12-8-11-19-9-2-1-3-10-19)30-27(33)23-15-6-7-16-24(23)28(30)34/h1-7,9-10,13-16,20H,8,11-12,17-18H2
InChIKeyIOHRRXALWMNSBA-UHFFFAOYSA-N
XLogP4.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
CID 171374663
CID 171374663
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
2-[3-(1,3-dioxoisoindol-2-yl)-6-(2-oxocyclohexyl)hexyl]isoindole-1,3-dione
CID 122231017
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-undeca-1,10-dien-6-ylisoindole-1,3-dione
CID 11323980
2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
CID 14499625
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-[(3R)-3-(furan-2-yl)-4-phenylbutyl]isoindole-1,3-dione
CID 907476

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione (CID 122231020) is 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(CCCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione?
The InChIKey is IOHRRXALWMNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-25-21-13-4-5-14-22(21)26(32)29(25)18-17-20(12-8-11-19-9-2-1-3-10-19)30-27(33)23-15-6-7-16-24(23)28(30)34/h1-7,9-10,13-16,20H,8,11-12,17-18H2.
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione?
2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione has a molecular weight of 452.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione is sourced from PubChem (CID 122231020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).