1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one

C20H18N2O3 — CID 71574946

IUPAC1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one
SMILESCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C20H18N2O3/c1-13(2)24-17-8-7-14(11-22-10-9-21-12-22)18-19(23)15-5-3-4-6-16(15)25-20(17)18/h3-10,12-13H,11H2,1-2H3
InChIKeyBQQDPXLFMKRBHT-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.98
Rot. Bonds4

About 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one

1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one (PubChem CID 71574946) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one
PubChem CID71574946
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one
SMILESCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C20H18N2O3/c1-13(2)24-17-8-7-14(11-22-10-9-21-12-22)18-19(23)15-5-3-4-6-16(15)25-20(17)18/h3-10,12-13H,11H2,1-2H3
InChIKeyBQQDPXLFMKRBHT-UHFFFAOYSA-N
XLogP3.98
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.98
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-propan-2-yloxyxanthen-9-one?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one (CID 71574946) is 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one is CC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one?
The InChIKey is BQQDPXLFMKRBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13(2)24-17-8-7-14(11-22-10-9-21-12-22)18-19(23)15-5-3-4-6-16(15)25-20(17)18/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one?
1-(imidazol-1-ylmethyl)-4-propan-2-yloxyxanthen-9-one has a molecular weight of 334.38 g/mol, XLogP of 3.98, 4 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-propan-2-yloxyxanthen-9-one is sourced from PubChem (CID 71574946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).