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

C18H20N2O4 — CID 135530232

IUPAC6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(C)o3)c(=O)oc2cc1O
InChIInChI=1S/C18H20N2O4/c1-3-4-5-6-7-12-8-13-9-14(17-20-19-11(2)23-17)18(22)24-16(13)10-15(12)21/h8-10,21H,3-7H2,1-2H3
InChIKeyNQODXHQZHKILHP-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.98
Rot. Bonds6

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

6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one (PubChem CID 135530232) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
PubChem CID135530232
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(C)o3)c(=O)oc2cc1O
InChIInChI=1S/C18H20N2O4/c1-3-4-5-6-7-12-8-13-9-14(17-20-19-11(2)23-17)18(22)24-16(13)10-15(12)21/h8-10,21H,3-7H2,1-2H3
InChIKeyNQODXHQZHKILHP-UHFFFAOYSA-N
XLogP3.98
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.98
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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Related Compounds

6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135419102
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
CID 135492075
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
5-hexyl-2-methyl-1,3-benzoxazol-6-ol
CID 12886748
3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135491552
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705
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
2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
CID 135518960
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one (CID 135530232) is 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one is CCCCCCc1cc2cc(-c3nnc(C)o3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one?
The InChIKey is NQODXHQZHKILHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-4-5-6-7-12-8-13-9-14(17-20-19-11(2)23-17)18(22)24-16(13)10-15(12)21/h8-10,21H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one?
6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one has a molecular weight of 328.37 g/mol, XLogP of 3.98, 6 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-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one is sourced from PubChem (CID 135530232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).