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

C23H22N2O5 — CID 135449555

IUPAC6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O
InChIInChI=1S/C23H22N2O5/c1-2-3-4-5-8-14-11-15-12-17(23(28)29-20(15)13-19(14)27)22-25-24-21(30-22)16-9-6-7-10-18(16)26/h6-7,9-13,26-27H,2-5,8H2,1H3
InChIKeyFHBSECGYODKAAK-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.04
Rot. Bonds7

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

6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 135449555) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID135449555
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O
InChIInChI=1S/C23H22N2O5/c1-2-3-4-5-8-14-11-15-12-17(23(28)29-20(15)13-19(14)27)22-25-24-21(30-22)16-9-6-7-10-18(16)26/h6-7,9-13,26-27H,2-5,8H2,1H3
InChIKeyFHBSECGYODKAAK-UHFFFAOYSA-N
XLogP5.04
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
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CID 135419102
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
CID 135492075
3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135491552
6-hexyl-7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135613754
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
CID 135486486
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705
N-[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]benzamide
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CID 135518960
3-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-6-hexyl-7-hydroxychromen-2-one
CID 6256819
N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
CID 22588305
5-hexyl-2-methyl-1,3-benzoxazol-6-ol
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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 135449555) is 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is CCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is FHBSECGYODKAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-3-4-5-8-14-11-15-12-17(23(28)29-20(15)13-19(14)27)22-25-24-21(30-22)16-9-6-7-10-18(16)26/h6-7,9-13,26-27H,2-5,8H2,1H3.
What are the key properties of 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 406.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 135449555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).