3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one

C25H18N2O4 — CID 22424784

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one
SMILESCc1ccc(-c2noc(-c3cc4cccc(OCc5ccccc5)c4oc3=O)n2)cc1
InChIInChI=1S/C25H18N2O4/c1-16-10-12-18(13-11-16)23-26-24(31-27-23)20-14-19-8-5-9-21(22(19)30-25(20)28)29-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3
InChIKeyBQQAGRDXLDFUSW-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.40
Rot. Bonds5

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one (PubChem CID 22424784) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one
PubChem CID22424784
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one
SMILESCc1ccc(-c2noc(-c3cc4cccc(OCc5ccccc5)c4oc3=O)n2)cc1
InChIInChI=1S/C25H18N2O4/c1-16-10-12-18(13-11-16)23-26-24(31-27-23)20-14-19-8-5-9-21(22(19)30-25(20)28)29-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3
InChIKeyBQQAGRDXLDFUSW-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': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one (CID 22424784) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one is Cc1ccc(-c2noc(-c3cc4cccc(OCc5ccccc5)c4oc3=O)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one?
The InChIKey is BQQAGRDXLDFUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-16-10-12-18(13-11-16)23-26-24(31-27-23)20-14-19-8-5-9-21(22(19)30-25(20)28)29-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3.
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-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 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one is sourced from PubChem (CID 22424784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).