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

C21H18N2O3 — CID 71575031

IUPAC4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
InChIInChI=1S/C21H18N2O3/c24-20-16-3-1-2-4-17(16)26-21-18(25-12-14-5-6-14)8-7-15(19(20)21)11-23-10-9-22-13-23/h1-4,7-10,13-14H,5-6,11-12H2
InChIKeyNKWUYAGAAIUZCU-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.98
Rot. Bonds5

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

4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one (PubChem CID 71575031) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one
PubChem CID71575031
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
InChIInChI=1S/C21H18N2O3/c24-20-16-3-1-2-4-17(16)26-21-18(25-12-14-5-6-14)8-7-15(19(20)21)11-23-10-9-22-13-23/h1-4,7-10,13-14H,5-6,11-12H2
InChIKeyNKWUYAGAAIUZCU-UHFFFAOYSA-N
XLogP3.98
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
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 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one?
The IUPAC name of 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one (CID 71575031) is 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one is O=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12.
What is the InChIKey of 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one?
The InChIKey is NKWUYAGAAIUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20-16-3-1-2-4-17(16)26-21-18(25-12-14-5-6-14)8-7-15(19(20)21)11-23-10-9-22-13-23/h1-4,7-10,13-14H,5-6,11-12H2.
What are the key properties of 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one?
4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one has a molecular weight of 346.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-1-(imidazol-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 71575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).