2,5,6-trimethoxy-9-phenylphenalen-1-one

C22H18O4 — CID 71356967

IUPAC2,5,6-trimethoxy-9-phenylphenalen-1-one
SMILESCOC1=Cc2cc(OC)c(OC)c3ccc(-c4ccccc4)c(c23)C1=O
InChIInChI=1S/C22H18O4/c1-24-17-11-14-12-18(25-2)22(26-3)16-10-9-15(13-7-5-4-6-8-13)20(19(14)16)21(17)23/h4-12H,1-3H3
InChIKeyMPARYAFLEQUOEB-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.71
Rot. Bonds4

About 2,5,6-trimethoxy-9-phenylphenalen-1-one

2,5,6-trimethoxy-9-phenylphenalen-1-one (PubChem CID 71356967) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2,5,6-trimethoxy-9-phenylphenalen-1-one.

Molecular Properties

Compound Name2,5,6-trimethoxy-9-phenylphenalen-1-one
PubChem CID71356967
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2,5,6-trimethoxy-9-phenylphenalen-1-one
SMILESCOC1=Cc2cc(OC)c(OC)c3ccc(-c4ccccc4)c(c23)C1=O
InChIInChI=1S/C22H18O4/c1-24-17-11-14-12-18(25-2)22(26-3)16-10-9-15(13-7-5-4-6-8-13)20(19(14)16)21(17)23/h4-12H,1-3H3
InChIKeyMPARYAFLEQUOEB-UHFFFAOYSA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethoxy-9-phenylphenalen-1-one?
The IUPAC name of 2,5,6-trimethoxy-9-phenylphenalen-1-one (CID 71356967) is 2,5,6-trimethoxy-9-phenylphenalen-1-one.
What is the SMILES notation for 2,5,6-trimethoxy-9-phenylphenalen-1-one?
The canonical SMILES for 2,5,6-trimethoxy-9-phenylphenalen-1-one is COC1=Cc2cc(OC)c(OC)c3ccc(-c4ccccc4)c(c23)C1=O.
What is the InChIKey of 2,5,6-trimethoxy-9-phenylphenalen-1-one?
The InChIKey is MPARYAFLEQUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-24-17-11-14-12-18(25-2)22(26-3)16-10-9-15(13-7-5-4-6-8-13)20(19(14)16)21(17)23/h4-12H,1-3H3.
What are the key properties of 2,5,6-trimethoxy-9-phenylphenalen-1-one?
2,5,6-trimethoxy-9-phenylphenalen-1-one has a molecular weight of 346.38 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethoxy-9-phenylphenalen-1-one is sourced from PubChem (CID 71356967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).