2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one

C19H11F3O3 — CID 135196737

IUPAC2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one
SMILESCOc1ccc2ccc3oc4cc(C(F)(F)F)ccc4c(=O)c3c2c1
InChIInChI=1S/C19H11F3O3/c1-24-12-5-2-10-3-7-15-17(14(10)9-12)18(23)13-6-4-11(19(20,21)22)8-16(13)25-15/h2-9H,1H3
InChIKeyRDYIDYDGFATBBW-UHFFFAOYSA-N
MW344.29 g/mol
LogP5.13
Rot. Bonds1

About 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one

2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one (PubChem CID 135196737) has the molecular formula C19H11F3O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one.

Molecular Properties

Compound Name2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one
PubChem CID135196737
Molecular FormulaC19H11F3O3
Molecular Weight344.29 g/mol
Exact Mass344.07
IUPAC Name2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one
SMILESCOc1ccc2ccc3oc4cc(C(F)(F)F)ccc4c(=O)c3c2c1
InChIInChI=1S/C19H11F3O3/c1-24-12-5-2-10-3-7-15-17(14(10)9-12)18(23)13-6-4-11(19(20,21)22)8-16(13)25-15/h2-9H,1H3
InChIKeyRDYIDYDGFATBBW-UHFFFAOYSA-N
XLogP5.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one
CID 135193767
3-methoxy-9-(trifluoromethyl)benzo[b]xanthen-12-one
CID 135178959
1-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one
CID 135193815
3-methyl-9-(trifluoromethyl)benzo[a]xanthen-12-one
CID 135193813
3,8-bis(trifluoromethyl)benzo[b]xanthen-12-one
CID 135178908
3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one
CID 135179044
10-methoxy-3-(trifluoromethyl)benzo[b]xanthen-12-one
CID 135167601
18-methoxy-5,7,14-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135196704
6-methyl-10-(trifluoromethyl)benzo[c]xanthen-7-one
CID 146176957
8-methoxy-6,6-dimethyl-3-(trifluoromethyl)naphtho[3,2-b][1]benzofuran-11-one
CID 163857285
2-methyl-7-(trifluoromethyl)chromen-4-one
CID 125486339
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one?
The IUPAC name of 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one (CID 135196737) is 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one.
What is the SMILES notation for 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one?
The canonical SMILES for 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one is COc1ccc2ccc3oc4cc(C(F)(F)F)ccc4c(=O)c3c2c1.
What is the InChIKey of 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one?
The InChIKey is RDYIDYDGFATBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3O3/c1-24-12-5-2-10-3-7-15-17(14(10)9-12)18(23)13-6-4-11(19(20,21)22)8-16(13)25-15/h2-9H,1H3.
What are the key properties of 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one?
2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one has a molecular weight of 344.29 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-9-(trifluoromethyl)benzo[a]xanthen-12-one is sourced from PubChem (CID 135196737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).