2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione

C26H31NO3 — CID 176730359

IUPAC2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC(Cc1ccccc1)CC1(O)CCCCC1
InChIInChI=1S/C26H31NO3/c28-24-22-13-5-6-14-23(22)25(29)27(24)17-9-12-21(18-20-10-3-1-4-11-20)19-26(30)15-7-2-8-16-26/h1,3-6,10-11,13-14,21,30H,2,7-9,12,15-19H2
InChIKeyWRLCRNCJFKEWMD-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione

2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione (PubChem CID 176730359) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione
PubChem CID176730359
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC(Cc1ccccc1)CC1(O)CCCCC1
InChIInChI=1S/C26H31NO3/c28-24-22-13-5-6-14-23(22)25(29)27(24)17-9-12-21(18-20-10-3-1-4-11-20)19-26(30)15-7-2-8-16-26/h1,3-6,10-11,13-14,21,30H,2,7-9,12,15-19H2
InChIKeyWRLCRNCJFKEWMD-UHFFFAOYSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione (CID 176730359) is 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC(Cc1ccccc1)CC1(O)CCCCC1.
What is the InChIKey of 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione?
The InChIKey is WRLCRNCJFKEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c28-24-22-13-5-6-14-23(22)25(29)27(24)17-9-12-21(18-20-10-3-1-4-11-20)19-26(30)15-7-2-8-16-26/h1,3-6,10-11,13-14,21,30H,2,7-9,12,15-19H2.
What are the key properties of 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione?
2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione has a molecular weight of 405.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-5-(1-hydroxycyclohexyl)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 176730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).