4-methoxy-2-methyl-6-phenoxyxanthen-9-one

C21H16O4 — CID 139462389

IUPAC4-methoxy-2-methyl-6-phenoxyxanthen-9-one
SMILESCOc1cc(C)cc2c(=O)c3ccc(Oc4ccccc4)cc3oc12
InChIInChI=1S/C21H16O4/c1-13-10-17-20(22)16-9-8-15(24-14-6-4-3-5-7-14)12-18(16)25-21(17)19(11-13)23-2/h3-12H,1-2H3
InChIKeyMASBECGPRVOUPH-UHFFFAOYSA-N
MW332.36 g/mol
LogP5.06
Rot. Bonds3

About 4-methoxy-2-methyl-6-phenoxyxanthen-9-one

4-methoxy-2-methyl-6-phenoxyxanthen-9-one (PubChem CID 139462389) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-methoxy-2-methyl-6-phenoxyxanthen-9-one.

Molecular Properties

Compound Name4-methoxy-2-methyl-6-phenoxyxanthen-9-one
PubChem CID139462389
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name4-methoxy-2-methyl-6-phenoxyxanthen-9-one
SMILESCOc1cc(C)cc2c(=O)c3ccc(Oc4ccccc4)cc3oc12
InChIInChI=1S/C21H16O4/c1-13-10-17-20(22)16-9-8-15(24-14-6-4-3-5-7-14)12-18(16)25-21(17)19(11-13)23-2/h3-12H,1-2H3
InChIKeyMASBECGPRVOUPH-UHFFFAOYSA-N
XLogP5.06
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one
CID 139462426
6-bromo-4-methoxy-2-methylxanthen-9-one
CID 139462505
4-[2-(dimethylamino)ethoxy]-2-methyl-6-pyridin-3-yloxyxanthen-9-one
CID 139462391
3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide
CID 139462429
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone
CID 161171640
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
CID 152816360
4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol
CID 161253114
N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
CID 139462467
N-cyclopentyl-3-[5-[7-methyl-5-[(1-methylpyrrolidin-2-yl)methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
CID 139462366
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
CID 139462487
2-methyl-3-phenoxy-7-[(1S)-1-phenylethoxy]chromen-4-one
CID 1109327

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-6-phenoxyxanthen-9-one?
The IUPAC name of 4-methoxy-2-methyl-6-phenoxyxanthen-9-one (CID 139462389) is 4-methoxy-2-methyl-6-phenoxyxanthen-9-one.
What is the SMILES notation for 4-methoxy-2-methyl-6-phenoxyxanthen-9-one?
The canonical SMILES for 4-methoxy-2-methyl-6-phenoxyxanthen-9-one is COc1cc(C)cc2c(=O)c3ccc(Oc4ccccc4)cc3oc12.
What is the InChIKey of 4-methoxy-2-methyl-6-phenoxyxanthen-9-one?
The InChIKey is MASBECGPRVOUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-13-10-17-20(22)16-9-8-15(24-14-6-4-3-5-7-14)12-18(16)25-21(17)19(11-13)23-2/h3-12H,1-2H3.
What are the key properties of 4-methoxy-2-methyl-6-phenoxyxanthen-9-one?
4-methoxy-2-methyl-6-phenoxyxanthen-9-one has a molecular weight of 332.36 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-6-phenoxyxanthen-9-one is sourced from PubChem (CID 139462389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).