1,2-dimethyl-3-phenylxanthen-9-one

C21H16O2 — CID 10732980

IUPAC1,2-dimethyl-3-phenylxanthen-9-one
SMILESCc1c(-c2ccccc2)cc2oc3ccccc3c(=O)c2c1C
InChIInChI=1S/C21H16O2/c1-13-14(2)20-19(12-17(13)15-8-4-3-5-9-15)23-18-11-7-6-10-16(18)21(20)22/h3-12H,1-2H3
InChIKeyPJQRONVRKWBXKX-UHFFFAOYSA-N
MW300.36 g/mol
LogP5.23
Rot. Bonds1

About 1,2-dimethyl-3-phenylxanthen-9-one

1,2-dimethyl-3-phenylxanthen-9-one (PubChem CID 10732980) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1,2-dimethyl-3-phenylxanthen-9-one.

Molecular Properties

Compound Name1,2-dimethyl-3-phenylxanthen-9-one
PubChem CID10732980
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name1,2-dimethyl-3-phenylxanthen-9-one
SMILESCc1c(-c2ccccc2)cc2oc3ccccc3c(=O)c2c1C
InChIInChI=1S/C21H16O2/c1-13-14(2)20-19(12-17(13)15-8-4-3-5-9-15)23-18-11-7-6-10-16(18)21(20)22/h3-12H,1-2H3
InChIKeyPJQRONVRKWBXKX-UHFFFAOYSA-N
XLogP5.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-phenylxanthen-9-one?
The IUPAC name of 1,2-dimethyl-3-phenylxanthen-9-one (CID 10732980) is 1,2-dimethyl-3-phenylxanthen-9-one.
What is the SMILES notation for 1,2-dimethyl-3-phenylxanthen-9-one?
The canonical SMILES for 1,2-dimethyl-3-phenylxanthen-9-one is Cc1c(-c2ccccc2)cc2oc3ccccc3c(=O)c2c1C.
What is the InChIKey of 1,2-dimethyl-3-phenylxanthen-9-one?
The InChIKey is PJQRONVRKWBXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-13-14(2)20-19(12-17(13)15-8-4-3-5-9-15)23-18-11-7-6-10-16(18)21(20)22/h3-12H,1-2H3.
What are the key properties of 1,2-dimethyl-3-phenylxanthen-9-one?
1,2-dimethyl-3-phenylxanthen-9-one has a molecular weight of 300.36 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-phenylxanthen-9-one is sourced from PubChem (CID 10732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).