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

C18H14N2O3 — CID 71574944

IUPAC1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one
SMILESCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C18H14N2O3/c1-22-15-7-6-12(10-20-9-8-19-11-20)16-17(21)13-4-2-3-5-14(13)23-18(15)16/h2-9,11H,10H2,1H3
InChIKeyKZCZRCOPRXZPOC-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.20
Rot. Bonds3

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

1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one (PubChem CID 71574944) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one
PubChem CID71574944
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one
SMILESCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C18H14N2O3/c1-22-15-7-6-12(10-20-9-8-19-11-20)16-17(21)13-4-2-3-5-14(13)23-18(15)16/h2-9,11H,10H2,1H3
InChIKeyKZCZRCOPRXZPOC-UHFFFAOYSA-N
XLogP3.20
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyxanthen-9-one?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one (CID 71574944) is 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one is COc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one?
The InChIKey is KZCZRCOPRXZPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-22-15-7-6-12(10-20-9-8-19-11-20)16-17(21)13-4-2-3-5-14(13)23-18(15)16/h2-9,11H,10H2,1H3.
What are the key properties of 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one?
1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one has a molecular weight of 306.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-4-methoxyxanthen-9-one is sourced from PubChem (CID 71574944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).