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

C20H15ClN2O3 — CID 51355430

IUPAC7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one
SMILESO=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIInChI=1S/C20H15ClN2O3/c21-16-3-1-2-14(8-16)12-25-17-4-5-18-15(11-23-7-6-22-13-23)9-20(24)26-19(18)10-17/h1-10,13H,11-12H2
InChIKeyJJPOCVQOQBXDOT-UHFFFAOYSA-N
MW366.80 g/mol
LogP4.27
Rot. Bonds5

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

7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one (PubChem CID 51355430) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one
PubChem CID51355430
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one
SMILESO=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIInChI=1S/C20H15ClN2O3/c21-16-3-1-2-14(8-16)12-25-17-4-5-18-15(11-23-7-6-22-13-23)9-20(24)26-19(18)10-17/h1-10,13H,11-12H2
InChIKeyJJPOCVQOQBXDOT-UHFFFAOYSA-N
XLogP4.27
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.27
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

Croconazole
CID 2880
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-(1H-imidazol-1-ylmethyl)-7-phenoxy-
CID 11738647
3-(1H-Imidazol-1-ylmethyl)-7-methoxy-4-phenyl-2H-chromen-2-one
CID 11739060
7-(3,4-difluorophenoxy)-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
CID 51356252
2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-
CID 11276192
2H-1-Benzopyran-2-one, 4-(1H-imidazol-1-ylmethyl)-3-phenyl-
CID 11426612
2H-1-Benzopyran-2-one, 3-(1H-imidazol-1-ylmethyl)-7-methoxy-
CID 11448232
4-(1H-Imidazol-1-ylmethyl)-7-[(3-methylbenzyl)oxy]-2H-chromen-2-one
CID 51355428
7-[(3-Fluorobenzyl)oxy]-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
CID 51355429

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one (CID 51355430) is 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one is O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1.
What is the InChIKey of 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one?
The InChIKey is JJPOCVQOQBXDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-16-3-1-2-14(8-16)12-25-17-4-5-18-15(11-23-7-6-22-13-23)9-20(24)26-19(18)10-17/h1-10,13H,11-12H2.
What are the key properties of 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one?
7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one has a molecular weight of 366.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methoxy]-4-(imidazol-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 51355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).