6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one

C24H24N2O4 — CID 135416547

IUPAC6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4ccc(C)cc4)o3)c(=O)oc2cc1O
InChIInChI=1S/C24H24N2O4/c1-3-4-5-6-7-17-12-18-13-19(24(28)29-21(18)14-20(17)27)23-26-25-22(30-23)16-10-8-15(2)9-11-16/h8-14,27H,3-7H2,1-2H3
InChIKeyLIDKCASIVMKXJT-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.65
Rot. Bonds7

About 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one

6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 135416547) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID135416547
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4ccc(C)cc4)o3)c(=O)oc2cc1O
InChIInChI=1S/C24H24N2O4/c1-3-4-5-6-7-17-12-18-13-19(24(28)29-21(18)14-20(17)27)23-26-25-22(30-23)16-10-8-15(2)9-11-16/h8-14,27H,3-7H2,1-2H3
InChIKeyLIDKCASIVMKXJT-UHFFFAOYSA-N
XLogP5.65
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 135416547) is 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is CCCCCCc1cc2cc(-c3nnc(-c4ccc(C)cc4)o3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is LIDKCASIVMKXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-4-5-6-7-17-12-18-13-19(24(28)29-21(18)14-20(17)27)23-26-25-22(30-23)16-10-8-15(2)9-11-16/h8-14,27H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 404.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 135416547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).