4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one

C21H18N2O4 — CID 38829443

IUPAC4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3nnc(-c4ccc(C)cc4)o3)ccc12
InChIInChI=1S/C21H18N2O4/c1-3-14-10-20(24)26-18-11-16(8-9-17(14)18)25-12-19-22-23-21(27-19)15-6-4-13(2)5-7-15/h4-11H,3,12H2,1-2H3
InChIKeyDDMBFRMOBZJTRP-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.29
Rot. Bonds5

About 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one

4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one (PubChem CID 38829443) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
PubChem CID38829443
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3nnc(-c4ccc(C)cc4)o3)ccc12
InChIInChI=1S/C21H18N2O4/c1-3-14-10-20(24)26-18-11-16(8-9-17(14)18)25-12-19-22-23-21(27-19)15-6-4-13(2)5-7-15/h4-11H,3,12H2,1-2H3
InChIKeyDDMBFRMOBZJTRP-UHFFFAOYSA-N
XLogP4.29
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.29
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

7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397
7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
CID 29357253
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
7-methoxy-4-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]chromen-2-one
CID 7908166
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-propylchromen-2-one
CID 9353949
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2695574
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 39017642
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
The IUPAC name of 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one (CID 38829443) is 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one is CCc1cc(=O)oc2cc(OCc3nnc(-c4ccc(C)cc4)o3)ccc12.
What is the InChIKey of 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
The InChIKey is DDMBFRMOBZJTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-14-10-20(24)26-18-11-16(8-9-17(14)18)25-12-19-22-23-21(27-19)15-6-4-13(2)5-7-15/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one has a molecular weight of 362.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 38829443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).