2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C28H31NO5 — CID 10276417

IUPAC2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCCOc1c2c(c(OCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C28H31NO5/c1-3-5-15-33-26-21-9-7-8-10-22(21)27(34-16-6-4-2)25-23(26)18-29(28(25)32)20-13-11-19(12-14-20)17-24(30)31/h7-14H,3-6,15-18H2,1-2H3,(H,30,31)
InChIKeyBSPZLFPBGAOEDF-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.99
Rot. Bonds11

About 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 10276417) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID10276417
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCCCOc1c2c(c(OCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C28H31NO5/c1-3-5-15-33-26-21-9-7-8-10-22(21)27(34-16-6-4-2)25-23(26)18-29(28(25)32)20-13-11-19(12-14-20)17-24(30)31/h7-14H,3-6,15-18H2,1-2H3,(H,30,31)
InChIKeyBSPZLFPBGAOEDF-UHFFFAOYSA-N
XLogP5.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 10276417) is 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCCCOc1c2c(c(OCCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2.
What is the InChIKey of 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is BSPZLFPBGAOEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-3-5-15-33-26-21-9-7-8-10-22(21)27(34-16-6-4-2)25-23(26)18-29(28(25)32)20-13-11-19(12-14-20)17-24(30)31/h7-14H,3-6,15-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 461.56 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 10276417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).