2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione

C30H41NO4 — CID 118709745

IUPAC2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C30H41NO4/c1-2-3-11-16-24-21-25(32)23-26(22-24)35-20-15-10-8-6-4-5-7-9-14-19-31-29(33)27-17-12-13-18-28(27)30(31)34/h12-13,17-18,21-23,32H,2-11,14-16,19-20H2,1H3
InChIKeyPMJNMBSGUDMGJF-UHFFFAOYSA-N
MW479.66 g/mol
LogP7.31
Rot. Bonds17

About 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione

2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione (PubChem CID 118709745) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione
PubChem CID118709745
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione
SMILESCCCCCc1cc(O)cc(OCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C30H41NO4/c1-2-3-11-16-24-21-25(32)23-26(22-24)35-20-15-10-8-6-4-5-7-9-14-19-31-29(33)27-17-12-13-18-28(27)30(31)34/h12-13,17-18,21-23,32H,2-11,14-16,19-20H2,1H3
InChIKeyPMJNMBSGUDMGJF-UHFFFAOYSA-N
XLogP7.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 57.31
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-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione?
The IUPAC name of 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione (CID 118709745) is 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione?
The canonical SMILES for 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione is CCCCCc1cc(O)cc(OCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione?
The InChIKey is PMJNMBSGUDMGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4/c1-2-3-11-16-24-21-25(32)23-26(22-24)35-20-15-10-8-6-4-5-7-9-14-19-31-29(33)27-17-12-13-18-28(27)30(31)34/h12-13,17-18,21-23,32H,2-11,14-16,19-20H2,1H3.
What are the key properties of 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione?
2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione has a molecular weight of 479.66 g/mol, XLogP of 7.31, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3-hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione is sourced from PubChem (CID 118709745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).