2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione

C27H33NO3 — CID 69275897

IUPAC2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione
SMILESCC(C)CCC(COC1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccccc1
InChIInChI=1S/C27H33NO3/c1-19(2)12-13-21(20-8-4-3-5-9-20)18-31-23-16-14-22(15-17-23)28-26(29)24-10-6-7-11-25(24)27(28)30/h3-11,19,21-23H,12-18H2,1-2H3
InChIKeyFCDNBYNFUPEJQQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.83
Rot. Bonds8

About 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione

2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione (PubChem CID 69275897) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione
PubChem CID69275897
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione
SMILESCC(C)CCC(COC1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccccc1
InChIInChI=1S/C27H33NO3/c1-19(2)12-13-21(20-8-4-3-5-9-20)18-31-23-16-14-22(15-17-23)28-26(29)24-10-6-7-11-25(24)27(28)30/h3-11,19,21-23H,12-18H2,1-2H3
InChIKeyFCDNBYNFUPEJQQ-UHFFFAOYSA-N
XLogP5.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
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-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione (CID 69275897) is 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione is CC(C)CCC(COC1CCC(N2C(=O)c3ccccc3C2=O)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione?
The InChIKey is FCDNBYNFUPEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-19(2)12-13-21(20-8-4-3-5-9-20)18-31-23-16-14-22(15-17-23)28-26(29)24-10-6-7-11-25(24)27(28)30/h3-11,19,21-23H,12-18H2,1-2H3.
What are the key properties of 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione?
2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione has a molecular weight of 419.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-2-phenylhexoxy)cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 69275897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).