4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one

C22H20N2O3 — CID 71575032

IUPAC4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12
InChIInChI=1S/C22H20N2O3/c25-21-17-7-3-4-8-18(17)27-22-19(26-16-5-1-2-6-16)10-9-15(20(21)22)13-24-12-11-23-14-24/h3-4,7-12,14,16H,1-2,5-6,13H2
InChIKeyKUGSZDPIYOMNBS-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.51
Rot. Bonds4

About 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one

4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one (PubChem CID 71575032) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one
PubChem CID71575032
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12
InChIInChI=1S/C22H20N2O3/c25-21-17-7-3-4-8-18(17)27-22-19(26-16-5-1-2-6-16)10-9-15(20(21)22)13-24-12-11-23-14-24/h3-4,7-12,14,16H,1-2,5-6,13H2
InChIKeyKUGSZDPIYOMNBS-UHFFFAOYSA-N
XLogP4.51
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.51
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 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The IUPAC name of 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one (CID 71575032) is 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one is O=c1c2ccccc2oc2c(OC3CCCC3)ccc(Cn3ccnc3)c12.
What is the InChIKey of 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The InChIKey is KUGSZDPIYOMNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-21-17-7-3-4-8-18(17)27-22-19(26-16-5-1-2-6-16)10-9-15(20(21)22)13-24-12-11-23-14-24/h3-4,7-12,14,16H,1-2,5-6,13H2.
What are the key properties of 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one has a molecular weight of 360.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-1-(imidazol-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 71575032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).