2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione

C32H33NO4 — CID 21280851

IUPAC2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione
SMILESCOc1ccc2cc3ccccc3c(OCCCCCCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C32H33NO4/c1-36-25-18-17-24-21-23-13-7-8-14-26(23)30(29(24)22-25)37-20-12-6-4-2-3-5-11-19-33-31(34)27-15-9-10-16-28(27)32(33)35/h7-10,13-18,21-22H,2-6,11-12,19-20H2,1H3
InChIKeyCDEAMZCYLWDNJW-UHFFFAOYSA-N
MW495.62 g/mol
LogP7.41
Rot. Bonds12

About 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione

2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione (PubChem CID 21280851) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione
PubChem CID21280851
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione
SMILESCOc1ccc2cc3ccccc3c(OCCCCCCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C32H33NO4/c1-36-25-18-17-24-21-23-13-7-8-14-26(23)30(29(24)22-25)37-20-12-6-4-2-3-5-11-19-33-31(34)27-15-9-10-16-28(27)32(33)35/h7-10,13-18,21-22H,2-6,11-12,19-20H2,1H3
InChIKeyCDEAMZCYLWDNJW-UHFFFAOYSA-N
XLogP7.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione?
The IUPAC name of 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione (CID 21280851) is 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione?
The canonical SMILES for 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione is COc1ccc2cc3ccccc3c(OCCCCCCCCCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione?
The InChIKey is CDEAMZCYLWDNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-36-25-18-17-24-21-23-13-7-8-14-26(23)30(29(24)22-25)37-20-12-6-4-2-3-5-11-19-33-31(34)27-15-9-10-16-28(27)32(33)35/h7-10,13-18,21-22H,2-6,11-12,19-20H2,1H3.
What are the key properties of 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione?
2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione has a molecular weight of 495.62 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-methoxyanthracen-9-yl)oxynonyl]isoindole-1,3-dione is sourced from PubChem (CID 21280851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).