4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione

C22H20O4 — CID 3616723

IUPAC4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione
SMILESCC(OC1CC(=O)CC2C(=O)c3ccccc3C(=O)C12)c1ccccc1
InChIInChI=1S/C22H20O4/c1-13(14-7-3-2-4-8-14)26-19-12-15(23)11-18-20(19)22(25)17-10-6-5-9-16(17)21(18)24/h2-10,13,18-20H,11-12H2,1H3
InChIKeyQPZYNQGSSNBJQS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.81
Rot. Bonds3

About 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione

4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione (PubChem CID 3616723) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione.

Molecular Properties

Compound Name4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione
PubChem CID3616723
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione
SMILESCC(OC1CC(=O)CC2C(=O)c3ccccc3C(=O)C12)c1ccccc1
InChIInChI=1S/C22H20O4/c1-13(14-7-3-2-4-8-14)26-19-12-15(23)11-18-20(19)22(25)17-10-6-5-9-16(17)21(18)24/h2-10,13,18-20H,11-12H2,1H3
InChIKeyQPZYNQGSSNBJQS-UHFFFAOYSA-N
XLogP3.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione?
The IUPAC name of 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione (CID 3616723) is 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione.
What is the SMILES notation for 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione?
The canonical SMILES for 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione is CC(OC1CC(=O)CC2C(=O)c3ccccc3C(=O)C12)c1ccccc1.
What is the InChIKey of 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione?
The InChIKey is QPZYNQGSSNBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-13(14-7-3-2-4-8-14)26-19-12-15(23)11-18-20(19)22(25)17-10-6-5-9-16(17)21(18)24/h2-10,13,18-20H,11-12H2,1H3.
What are the key properties of 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione?
4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione has a molecular weight of 348.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione is sourced from PubChem (CID 3616723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).