4-(3,4-dimethoxyphenyl)phenalen-1-one

C21H16O3 — CID 166453606

IUPAC4-(3,4-dimethoxyphenyl)phenalen-1-one
SMILESCOc1ccc(-c2ccc3cccc4c3c2C=CC4=O)cc1OC
InChIInChI=1S/C21H16O3/c1-23-19-11-7-14(12-20(19)24-2)15-8-6-13-4-3-5-17-18(22)10-9-16(15)21(13)17/h3-12H,1-2H3
InChIKeyYUMWFTHQCLXHOI-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.73
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)phenalen-1-one

4-(3,4-dimethoxyphenyl)phenalen-1-one (PubChem CID 166453606) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)phenalen-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)phenalen-1-one
PubChem CID166453606
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name4-(3,4-dimethoxyphenyl)phenalen-1-one
SMILESCOc1ccc(-c2ccc3cccc4c3c2C=CC4=O)cc1OC
InChIInChI=1S/C21H16O3/c1-23-19-11-7-14(12-20(19)24-2)15-8-6-13-4-3-5-17-18(22)10-9-16(15)21(13)17/h3-12H,1-2H3
InChIKeyYUMWFTHQCLXHOI-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)phenalen-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)phenalen-1-one (CID 166453606) is 4-(3,4-dimethoxyphenyl)phenalen-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)phenalen-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)phenalen-1-one is COc1ccc(-c2ccc3cccc4c3c2C=CC4=O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)phenalen-1-one?
The InChIKey is YUMWFTHQCLXHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-23-19-11-7-14(12-20(19)24-2)15-8-6-13-4-3-5-17-18(22)10-9-16(15)21(13)17/h3-12H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)phenalen-1-one?
4-(3,4-dimethoxyphenyl)phenalen-1-one has a molecular weight of 316.36 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)phenalen-1-one is sourced from PubChem (CID 166453606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).