2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione

C20H22O3 — CID 71423033

IUPAC2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione
SMILESCCc1cc2c(o1)C(=O)c1cc(CCCC(C)C)ccc1C2=O
InChIInChI=1S/C20H22O3/c1-4-14-11-17-18(21)15-9-8-13(7-5-6-12(2)3)10-16(15)19(22)20(17)23-14/h8-12H,4-7H2,1-3H3
InChIKeyCATUHVYNQAQTTH-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.60
Rot. Bonds5

About 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione

2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 71423033) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID71423033
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione
SMILESCCc1cc2c(o1)C(=O)c1cc(CCCC(C)C)ccc1C2=O
InChIInChI=1S/C20H22O3/c1-4-14-11-17-18(21)15-9-8-13(7-5-6-12(2)3)10-16(15)19(22)20(17)23-14/h8-12H,4-7H2,1-3H3
InChIKeyCATUHVYNQAQTTH-UHFFFAOYSA-N
XLogP4.60
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.60
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 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione (CID 71423033) is 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione is CCc1cc2c(o1)C(=O)c1cc(CCCC(C)C)ccc1C2=O.
What is the InChIKey of 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is CATUHVYNQAQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-14-11-17-18(21)15-9-8-13(7-5-6-12(2)3)10-16(15)19(22)20(17)23-14/h8-12H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione?
2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 310.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 71423033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).