8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione

C23H20O6 — CID 42631476

IUPAC8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione
SMILESCc1cc(=O)c2c(OCCCCOc3ccccc3)c3ccc(=O)oc3cc2o1
InChIInChI=1S/C23H20O6/c1-15-13-18(24)22-20(28-15)14-19-17(9-10-21(25)29-19)23(22)27-12-6-5-11-26-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKeyRNKNLBUICUHGTK-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.45
Rot. Bonds7

About 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione

8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione (PubChem CID 42631476) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione.

Molecular Properties

Compound Name8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione
PubChem CID42631476
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione
SMILESCc1cc(=O)c2c(OCCCCOc3ccccc3)c3ccc(=O)oc3cc2o1
InChIInChI=1S/C23H20O6/c1-15-13-18(24)22-20(28-15)14-19-17(9-10-21(25)29-19)23(22)27-12-6-5-11-26-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKeyRNKNLBUICUHGTK-UHFFFAOYSA-N
XLogP4.45
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione?
The IUPAC name of 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione (CID 42631476) is 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione.
What is the SMILES notation for 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione?
The canonical SMILES for 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione is Cc1cc(=O)c2c(OCCCCOc3ccccc3)c3ccc(=O)oc3cc2o1.
What is the InChIKey of 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione?
The InChIKey is RNKNLBUICUHGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-15-13-18(24)22-20(28-15)14-19-17(9-10-21(25)29-19)23(22)27-12-6-5-11-26-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3.
What are the key properties of 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione?
8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione has a molecular weight of 392.41 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(4-phenoxybutoxy)pyrano[3,2-g]chromene-2,6-dione is sourced from PubChem (CID 42631476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).