1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one

C22H22N2O3 — CID 71574947

IUPAC1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one
SMILESCC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C22H22N2O3/c1-15(2)9-12-26-19-8-7-16(13-24-11-10-23-14-24)20-21(25)17-5-3-4-6-18(17)27-22(19)20/h3-8,10-11,14-15H,9,12-13H2,1-2H3
InChIKeyZWHZNYABNPIRLV-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.62
Rot. Bonds6

About 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one

1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one (PubChem CID 71574947) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one
PubChem CID71574947
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one
SMILESCC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C22H22N2O3/c1-15(2)9-12-26-19-8-7-16(13-24-11-10-23-14-24)20-21(25)17-5-3-4-6-18(17)27-22(19)20/h3-8,10-11,14-15H,9,12-13H2,1-2H3
InChIKeyZWHZNYABNPIRLV-UHFFFAOYSA-N
XLogP4.62
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.62
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-(3-methylbutoxy)xanthen-9-one?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one (CID 71574947) is 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one is CC(C)CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one?
The InChIKey is ZWHZNYABNPIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15(2)9-12-26-19-8-7-16(13-24-11-10-23-14-24)20-21(25)17-5-3-4-6-18(17)27-22(19)20/h3-8,10-11,14-15H,9,12-13H2,1-2H3.
What are the key properties of 1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one?
1-(imidazol-1-ylmethyl)-4-(3-methylbutoxy)xanthen-9-one has a molecular weight of 362.43 g/mol, XLogP of 4.62, 6 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-(3-methylbutoxy)xanthen-9-one is sourced from PubChem (CID 71574947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).