2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one

C20H15NO3 — CID 140717662

IUPAC2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one
SMILESCOc1ccnc(-c2ccc3oc4ccc(C)cc4c(=O)c3c2)c1
InChIInChI=1S/C20H15NO3/c1-12-3-5-18-15(9-12)20(22)16-10-13(4-6-19(16)24-18)17-11-14(23-2)7-8-21-17/h3-11H,1-2H3
InChIKeyJTINRTQNBRXOFM-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.33
Rot. Bonds2

About 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one

2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one (PubChem CID 140717662) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one.

Molecular Properties

Compound Name2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one
PubChem CID140717662
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one
SMILESCOc1ccnc(-c2ccc3oc4ccc(C)cc4c(=O)c3c2)c1
InChIInChI=1S/C20H15NO3/c1-12-3-5-18-15(9-12)20(22)16-10-13(4-6-19(16)24-18)17-11-14(23-2)7-8-21-17/h3-11H,1-2H3
InChIKeyJTINRTQNBRXOFM-UHFFFAOYSA-N
XLogP4.33
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one?
The IUPAC name of 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one (CID 140717662) is 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one.
What is the SMILES notation for 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one?
The canonical SMILES for 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one is COc1ccnc(-c2ccc3oc4ccc(C)cc4c(=O)c3c2)c1.
What is the InChIKey of 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one?
The InChIKey is JTINRTQNBRXOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-12-3-5-18-15(9-12)20(22)16-10-13(4-6-19(16)24-18)17-11-14(23-2)7-8-21-17/h3-11H,1-2H3.
What are the key properties of 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one?
2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one has a molecular weight of 317.34 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-pyridinyl)-7-methylxanthen-9-one is sourced from PubChem (CID 140717662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).