2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene

C27H20O3 — CID 174501562

IUPAC2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene
SMILESC=C1CCCc2c1ccc1c2ccc2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C19H16.C8H4O3/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-3,6-7,9-12H,1,4-5,8H2;1-4H
InChIKeyBXWVBBGGRGWXPI-UHFFFAOYSA-N
MW392.45 g/mol
LogP6.34
Rot. Bonds

About 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene

2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene (PubChem CID 174501562) has the molecular formula C27H20O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene
PubChem CID174501562
Molecular FormulaC27H20O3
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Name2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene
SMILESC=C1CCCc2c1ccc1c2ccc2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C19H16.C8H4O3/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-3,6-7,9-12H,1,4-5,8H2;1-4H
InChIKeyBXWVBBGGRGWXPI-UHFFFAOYSA-N
XLogP6.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 56.34
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-methylidene-3,4-dihydro-2H-chrysene?
The IUPAC name of 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene (CID 174501562) is 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene.
What is the SMILES notation for 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene?
The canonical SMILES for 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene is C=C1CCCc2c1ccc1c2ccc2ccccc21.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene?
The InChIKey is BXWVBBGGRGWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.C8H4O3/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-3,6-7,9-12H,1,4-5,8H2;1-4H.
What are the key properties of 2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene?
2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene has a molecular weight of 392.45 g/mol, XLogP of 6.34, 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-methylidene-3,4-dihydro-2H-chrysene is sourced from PubChem (CID 174501562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).