2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid

C28H29NO6 — CID 68692893

IUPAC2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
SMILESCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1)C2=O
InChIInChI=1S/C28H29NO6/c1-5-15-34-24-20-9-7-8-10-21(20)25(35-16(3)4)23-22(24)26(30)29(27(23)31)18-13-11-17(12-14-18)19(6-2)28(32)33/h7-14,16,19H,5-6,15H2,1-4H3,(H,32,33)
InChIKeyYIBSSNHPMJORMB-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.79
Rot. Bonds9

About 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid

2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid (PubChem CID 68692893) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
PubChem CID68692893
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
SMILESCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1)C2=O
InChIInChI=1S/C28H29NO6/c1-5-15-34-24-20-9-7-8-10-21(20)25(35-16(3)4)23-22(24)26(30)29(27(23)31)18-13-11-17(12-14-18)19(6-2)28(32)33/h7-14,16,19H,5-6,15H2,1-4H3,(H,32,33)
InChIKeyYIBSSNHPMJORMB-UHFFFAOYSA-N
XLogP5.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic 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-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid (CID 68692893) is 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid is CCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1)C2=O.
What is the InChIKey of 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid?
The InChIKey is YIBSSNHPMJORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-15-34-24-20-9-7-8-10-21(20)25(35-16(3)4)23-22(24)26(30)29(27(23)31)18-13-11-17(12-14-18)19(6-2)28(32)33/h7-14,16,19H,5-6,15H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid?
2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 68692893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).