9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one

C22H18O3 — CID 126579741

IUPAC9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c(C)c1
InChIInChI=1S/C22H18O3/c1-13-4-7-18-20(10-13)25-21-12-15(23)5-8-19(21)22(18)17-9-6-16(24-3)11-14(17)2/h4-12H,1-3H3
InChIKeyTYJOOZGQLDNCJP-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.19
Rot. Bonds2

About 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one

9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one (PubChem CID 126579741) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one.

Molecular Properties

Compound Name9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
PubChem CID126579741
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c(C)c1
InChIInChI=1S/C22H18O3/c1-13-4-7-18-20(10-13)25-21-12-15(23)5-8-19(21)22(18)17-9-6-16(24-3)11-14(17)2/h4-12H,1-3H3
InChIKeyTYJOOZGQLDNCJP-UHFFFAOYSA-N
XLogP5.19
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
diethyl [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] phosphate;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one;iodo(trimethyl)silane;[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 161214543
6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one
CID 58291488
[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate
CID 158118124
2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 59103456
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
9-(4-amino-2-methylphenyl)xanthen-3-one
CID 143374251

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one?
The IUPAC name of 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one (CID 126579741) is 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one.
What is the SMILES notation for 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one?
The canonical SMILES for 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c(C)c1.
What is the InChIKey of 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one?
The InChIKey is TYJOOZGQLDNCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-13-4-7-18-20(10-13)25-21-12-15(23)5-8-19(21)22(18)17-9-6-16(24-3)11-14(17)2/h4-12H,1-3H3.
What are the key properties of 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one?
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one has a molecular weight of 330.38 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one is sourced from PubChem (CID 126579741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).