2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione

C28H37NO4 — CID 118709744

IUPAC2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H37NO4/c1-2-3-9-14-22-19-23(30)21-24(20-22)33-18-13-8-6-4-5-7-12-17-29-27(31)25-15-10-11-16-26(25)28(29)32/h10-11,15-16,19-21,30H,2-9,12-14,17-18H2,1H3
InChIKeyNEAWZENGGYNWED-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.53
Rot. Bonds15

About 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione

2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione (PubChem CID 118709744) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione
PubChem CID118709744
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H37NO4/c1-2-3-9-14-22-19-23(30)21-24(20-22)33-18-13-8-6-4-5-7-12-17-29-27(31)25-15-10-11-16-26(25)28(29)32/h10-11,15-16,19-21,30H,2-9,12-14,17-18H2,1H3
InChIKeyNEAWZENGGYNWED-UHFFFAOYSA-N
XLogP6.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione?
The IUPAC name of 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione (CID 118709744) is 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione?
The canonical SMILES for 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione is CCCCCc1cc(O)cc(OCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione?
The InChIKey is NEAWZENGGYNWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-2-3-9-14-22-19-23(30)21-24(20-22)33-18-13-8-6-4-5-7-12-17-29-27(31)25-15-10-11-16-26(25)28(29)32/h10-11,15-16,19-21,30H,2-9,12-14,17-18H2,1H3.
What are the key properties of 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione?
2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione has a molecular weight of 451.61 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione is sourced from PubChem (CID 118709744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).