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

C26H28N2O7 — CID 135464648

IUPAC6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(=O)oc2cc1O
InChIInChI=1S/C26H28N2O7/c1-5-6-7-8-9-15-10-16-11-18(26(30)34-20(16)14-19(15)29)25-28-27-24(35-25)17-12-21(31-2)23(33-4)22(13-17)32-3/h10-14,29H,5-9H2,1-4H3
InChIKeyWCKFIDDCBFITOV-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.36
Rot. Bonds10

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

6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 135464648) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID135464648
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(=O)oc2cc1O
InChIInChI=1S/C26H28N2O7/c1-5-6-7-8-9-15-10-16-11-18(26(30)34-20(16)14-19(15)29)25-28-27-24(35-25)17-12-21(31-2)23(33-4)22(13-17)32-3/h10-14,29H,5-9H2,1-4H3
InChIKeyWCKFIDDCBFITOV-UHFFFAOYSA-N
XLogP5.36
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 135464648) is 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is CCCCCCc1cc2cc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is WCKFIDDCBFITOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-5-6-7-8-9-15-10-16-11-18(26(30)34-20(16)14-19(15)29)25-28-27-24(35-25)17-12-21(31-2)23(33-4)22(13-17)32-3/h10-14,29H,5-9H2,1-4H3.
What are the key properties of 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 480.52 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 135464648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).