7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one

C21H16N2O4 — CID 51355974

IUPAC7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one
SMILESCC(=O)c1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIInChI=1S/C21H16N2O4/c1-14(24)15-2-4-17(5-3-15)26-18-6-7-19-16(12-23-9-8-22-13-23)10-21(25)27-20(19)11-18/h2-11,13H,12H2,1H3
InChIKeyCFLPIPHSGIPRBN-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.03
Rot. Bonds5

About 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one

7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one (PubChem CID 51355974) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one
PubChem CID51355974
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one
SMILESCC(=O)c1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIInChI=1S/C21H16N2O4/c1-14(24)15-2-4-17(5-3-15)26-18-6-7-19-16(12-23-9-8-22-13-23)10-21(25)27-20(19)11-18/h2-11,13H,12H2,1H3
InChIKeyCFLPIPHSGIPRBN-UHFFFAOYSA-N
XLogP4.03
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
CID 4838551
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CID 51355432
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CID 40512472
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
7-(2-imidazol-1-ylethoxy)-4-methylchromen-2-one
CID 3074198
4-(imidazol-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 4966037
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(4-ethyl-2-oxochromen-7-yl) pyrazine-2-carboxylate
CID 18077800
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
CID 7925911

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one (CID 51355974) is 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one is CC(=O)c1ccc(Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1.
What is the InChIKey of 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one?
The InChIKey is CFLPIPHSGIPRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-14(24)15-2-4-17(5-3-15)26-18-6-7-19-16(12-23-9-8-22-13-23)10-21(25)27-20(19)11-18/h2-11,13H,12H2,1H3.
What are the key properties of 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one?
7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one has a molecular weight of 360.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 51355974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).