3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one

C20H16N2O3 — CID 11739060

IUPAC3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one
SMILESCOc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1
InChIInChI=1S/C20H16N2O3/c1-24-15-7-8-16-18(11-15)25-20(23)17(12-22-10-9-21-13-22)19(16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
InChIKeyKNUCUIJPALCQFL-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.71
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one

3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one (PubChem CID 11739060) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one
PubChem CID11739060
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one
SMILESCOc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1
InChIInChI=1S/C20H16N2O3/c1-24-15-7-8-16-18(11-15)25-20(23)17(12-22-10-9-21-13-22)19(16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
InChIKeyKNUCUIJPALCQFL-UHFFFAOYSA-N
XLogP3.71
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one (CID 11739060) is 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one is COc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one?
The InChIKey is KNUCUIJPALCQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-24-15-7-8-16-18(11-15)25-20(23)17(12-22-10-9-21-13-22)19(16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one?
3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one has a molecular weight of 332.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-methoxy-4-phenylchromen-2-one is sourced from PubChem (CID 11739060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).