1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one

C23H16N2O2 — CID 71574943

IUPAC1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one
SMILESO=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12
InChIInChI=1S/C23H16N2O2/c26-22-19-8-4-5-9-20(19)27-23-18(16-6-2-1-3-7-16)11-10-17(21(22)23)14-25-13-12-24-15-25/h1-13,15H,14H2
InChIKeyFVGABYVKVCLPEN-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.86
Rot. Bonds3

About 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one

1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one (PubChem CID 71574943) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one
PubChem CID71574943
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one
SMILESO=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12
InChIInChI=1S/C23H16N2O2/c26-22-19-8-4-5-9-20(19)27-23-18(16-6-2-1-3-7-16)11-10-17(21(22)23)14-25-13-12-24-15-25/h1-13,15H,14H2
InChIKeyFVGABYVKVCLPEN-UHFFFAOYSA-N
XLogP4.86
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.86
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 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one (CID 71574943) is 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one is O=c1c2ccccc2oc2c(-c3ccccc3)ccc(Cn3ccnc3)c12.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one?
The InChIKey is FVGABYVKVCLPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c26-22-19-8-4-5-9-20(19)27-23-18(16-6-2-1-3-7-16)11-10-17(21(22)23)14-25-13-12-24-15-25/h1-13,15H,14H2.
What are the key properties of 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one?
1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one has a molecular weight of 352.39 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-4-phenylxanthen-9-one is sourced from PubChem (CID 71574943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).