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

C19H16N2O3 — CID 71574945

IUPAC4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESCCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C19H16N2O3/c1-2-23-16-8-7-13(11-21-10-9-20-12-21)17-18(22)14-5-3-4-6-15(14)24-19(16)17/h3-10,12H,2,11H2,1H3
InChIKeyUWMHIDPZOBFNGJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.59
Rot. Bonds4

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

4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one (PubChem CID 71574945) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one
PubChem CID71574945
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one
SMILESCCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C19H16N2O3/c1-2-23-16-8-7-13(11-21-10-9-20-12-21)17-18(22)14-5-3-4-6-15(14)24-19(16)17/h3-10,12H,2,11H2,1H3
InChIKeyUWMHIDPZOBFNGJ-UHFFFAOYSA-N
XLogP3.59
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.59
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-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The IUPAC name of 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one (CID 71574945) is 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one is CCOc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
The InChIKey is UWMHIDPZOBFNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-23-16-8-7-13(11-21-10-9-20-12-21)17-18(22)14-5-3-4-6-15(14)24-19(16)17/h3-10,12H,2,11H2,1H3.
What are the key properties of 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one?
4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one has a molecular weight of 320.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(imidazol-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 71574945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).