4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one

C21H18N2O3 — CID 51355428

IUPAC4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one
SMILESCc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIInChI=1S/C21H18N2O3/c1-15-3-2-4-16(9-15)13-25-18-5-6-19-17(12-23-8-7-22-14-23)10-21(24)26-20(19)11-18/h2-11,14H,12-13H2,1H3
InChIKeyLUQZKXYNYVTKLY-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.93
Rot. Bonds5

About 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one

4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one (PubChem CID 51355428) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one
PubChem CID51355428
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one
SMILESCc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIInChI=1S/C21H18N2O3/c1-15-3-2-4-16(9-15)13-25-18-5-6-19-17(12-23-8-7-22-14-23)10-21(24)26-20(19)11-18/h2-11,14H,12-13H2,1H3
InChIKeyLUQZKXYNYVTKLY-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

SKF-96365 free base
CID 104956
1-(7-Methoxy-2-phenyl-chroman-4-yl)-1H-imidazole
CID 10267149
2H-1-Benzopyran-2-one, 5-(1H-imidazol-1-ylmethyl)-7-methoxy-
CID 11196148
7-Benzyloxy-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
CID 11232831
2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-7-methoxy-
CID 11288325
2H-1-Benzopyran-2-one, 4-(2-(1H-imidazol-1-yl)ethoxy)-
CID 11311402
2H-1-Benzopyran-2-one, 6-(1H-imidazol-1-ylmethyl)-
CID 11322098
2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-7-phenoxy-
CID 11738647
3-(1H-Imidazol-1-ylmethyl)-7-methoxy-4-phenyl-2H-chromen-2-one
CID 11739060
4-Imidazol-1-yl-2-phenyl-chroman-7-ol
CID 11779089
7-(3,4-difluorophenoxy)-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
CID 51356252
2,4-Trans-4'-hydroxy-4-imidazolyl-7-methoxyflavan, 3d
CID 54580299

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one?
The IUPAC name of 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one (CID 51355428) is 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one is Cc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one?
The InChIKey is LUQZKXYNYVTKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-15-3-2-4-16(9-15)13-25-18-5-6-19-17(12-23-8-7-22-14-23)10-21(24)26-20(19)11-18/h2-11,14H,12-13H2,1H3.
What are the key properties of 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one?
4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one has a molecular weight of 346.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-7-[(3-methylphenyl)methoxy]chromen-2-one is sourced from PubChem (CID 51355428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).