4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione

C19H18O3 — CID 626354

IUPAC4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
SMILESCc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C
InChIInChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQHGPIJMPUOVBOL-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.98
Rot. Bonds

About 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione

4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione (PubChem CID 626354) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione.

Molecular Properties

Compound Name4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
PubChem CID626354
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
SMILESCc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C
InChIInChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQHGPIJMPUOVBOL-UHFFFAOYSA-N
XLogP3.98
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione?
The IUPAC name of 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione (CID 626354) is 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione.
What is the SMILES notation for 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione?
The canonical SMILES for 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione is Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C.
What is the InChIKey of 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione?
The InChIKey is QHGPIJMPUOVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione?
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione has a molecular weight of 294.35 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione is sourced from PubChem (CID 626354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).