2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene

C26H20O3 — CID 174265222

IUPAC2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
SMILESO=C1OC(=O)c2ccccc21.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H4O3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h1,3,5,7,9-12H,2,4,6,8H2;1-4H
InChIKeyPMDNWTPDEGTZHH-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.87
Rot. Bonds

About 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene

2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene (PubChem CID 174265222) has the molecular formula C26H20O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
PubChem CID174265222
Molecular FormulaC26H20O3
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Name2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
SMILESO=C1OC(=O)c2ccccc21.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H4O3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h1,3,5,7,9-12H,2,4,6,8H2;1-4H
InChIKeyPMDNWTPDEGTZHH-UHFFFAOYSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene (CID 174265222) is 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene is O=C1OC(=O)c2ccccc21.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene?
The InChIKey is PMDNWTPDEGTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C8H4O3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h1,3,5,7,9-12H,2,4,6,8H2;1-4H.
What are the key properties of 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene?
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene has a molecular weight of 380.44 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174265222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).