4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one

C21H20N2O3 — CID 71575030

IUPAC4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESCCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C21H20N2O3/c1-3-14(2)25-18-9-8-15(12-23-11-10-22-13-23)19-20(24)16-6-4-5-7-17(16)26-21(18)19/h4-11,13-14H,3,12H2,1-2H3
InChIKeyLBQPGQYUZRSKKW-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.37
Rot. Bonds5

About 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one

4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one (PubChem CID 71575030) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one
PubChem CID71575030
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESCCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C21H20N2O3/c1-3-14(2)25-18-9-8-15(12-23-11-10-22-13-23)19-20(24)16-6-4-5-7-17(16)26-21(18)19/h4-11,13-14H,3,12H2,1-2H3
InChIKeyLBQPGQYUZRSKKW-UHFFFAOYSA-N
XLogP4.37
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.37
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-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The IUPAC name of 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one (CID 71575030) is 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one is CCC(C)Oc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The InChIKey is LBQPGQYUZRSKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-14(2)25-18-9-8-15(12-23-11-10-22-13-23)19-20(24)16-6-4-5-7-17(16)26-21(18)19/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one has a molecular weight of 348.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-1-(imidazol-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 71575030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).