8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one

C25H18N2O4 — CID 46933471

IUPAC8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
SMILESCc1c(OCc2nnc(-c3ccccc3)o2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C25H18N2O4/c1-16-21(29-15-22-26-27-25(30-22)18-10-6-3-7-11-18)13-12-19-20(14-23(28)31-24(16)19)17-8-4-2-5-9-17/h2-14H,15H2,1H3
InChIKeyWFVYLYZPHNKKLH-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.40
Rot. Bonds5

About 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one

8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one (PubChem CID 46933471) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
PubChem CID46933471
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
SMILESCc1c(OCc2nnc(-c3ccccc3)o2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C25H18N2O4/c1-16-21(29-15-22-26-27-25(30-22)18-10-6-3-7-11-18)13-12-19-20(14-23(28)31-24(16)19)17-8-4-2-5-9-17/h2-14H,15H2,1H3
InChIKeyWFVYLYZPHNKKLH-UHFFFAOYSA-N
XLogP5.40
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_D(1)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The IUPAC name of 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one (CID 46933471) is 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one.
What is the SMILES notation for 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The canonical SMILES for 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one is Cc1c(OCc2nnc(-c3ccccc3)o2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The InChIKey is WFVYLYZPHNKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-16-21(29-15-22-26-27-25(30-22)18-10-6-3-7-11-18)13-12-19-20(14-23(28)31-24(16)19)17-8-4-2-5-9-17/h2-14H,15H2,1H3.
What are the key properties of 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one has a molecular weight of 410.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-phenyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one is sourced from PubChem (CID 46933471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).