7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

C21H18N2O5 — CID 2610946

IUPAC7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1
InChIInChI=1S/C21H18N2O5/c1-12-8-17(14(3)23(12)20-9-13(2)28-22-20)18(24)11-26-16-6-4-15-5-7-21(25)27-19(15)10-16/h4-10H,11H2,1-3H3
InChIKeyZHAJWAQKABIKPZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.76
Rot. Bonds5

About 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one

7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 2610946) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID2610946
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1
InChIInChI=1S/C21H18N2O5/c1-12-8-17(14(3)23(12)20-9-13(2)28-22-20)18(24)11-26-16-6-4-15-5-7-21(25)27-19(15)10-16/h4-10H,11H2,1-3H3
InChIKeyZHAJWAQKABIKPZ-UHFFFAOYSA-N
XLogP3.76
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632408
7-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]chromen-2-one
CID 2108892
2-(3-Acetylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 2536348
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2672202
2-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7998624
2-(3,4-Difluorophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 8496719
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509340
Methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate
CID 4826639
7-[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610944
7-[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2415585
[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2513082

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (CID 2610946) is 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1.
What is the InChIKey of 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is ZHAJWAQKABIKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12-8-17(14(3)23(12)20-9-13(2)28-22-20)18(24)11-26-16-6-4-15-5-7-21(25)27-19(15)10-16/h4-10H,11H2,1-3H3.
What are the key properties of 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 378.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2610946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).