7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione

C17H16O3 — CID 14828176

IUPAC7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione
SMILESCC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3=O
InChIInChI=1S/C17H16O3/c1-9(2)13-8-10-6-7-11-12(4-3-5-14(11)18)15(10)17(20)16(13)19/h6-9H,3-5H2,1-2H3
InChIKeyOFBWLFBAAKZPJH-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.01
Rot. Bonds1

About 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione

7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione (PubChem CID 14828176) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione.

Molecular Properties

Compound Name7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione
PubChem CID14828176
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione
SMILESCC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3=O
InChIInChI=1S/C17H16O3/c1-9(2)13-8-10-6-7-11-12(4-3-5-14(11)18)15(10)17(20)16(13)19/h6-9H,3-5H2,1-2H3
InChIKeyOFBWLFBAAKZPJH-UHFFFAOYSA-N
XLogP3.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione?
The IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione (CID 14828176) is 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione.
What is the SMILES notation for 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione?
The canonical SMILES for 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione is CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3=O.
What is the InChIKey of 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione?
The InChIKey is OFBWLFBAAKZPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-9(2)13-8-10-6-7-11-12(4-3-5-14(11)18)15(10)17(20)16(13)19/h6-9H,3-5H2,1-2H3.
What are the key properties of 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione?
7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione has a molecular weight of 268.31 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3,4-dihydro-2H-phenanthrene-1,5,6-trione is sourced from PubChem (CID 14828176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).