(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol

C25H39N3O2 — CID 46881973

IUPAC(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol
SMILESCCCCC/C=C\CC[C@H](O)CCCCCCCc1nnc(Nc2ccccc2)o1
InChIInChI=1S/C25H39N3O2/c1-2-3-4-5-6-8-14-19-23(29)20-15-9-7-10-16-21-24-27-28-25(30-24)26-22-17-12-11-13-18-22/h6,8,11-13,17-18,23,29H,2-5,7,9-10,14-16,19-21H2,1H3,(H,26,28)/b8-6-/t23-/m0/s1
InChIKeyYAKKXBOEZRKELL-SJEJWHSFSA-N
MW413.61 g/mol
LogP6.97
Rot. Bonds17

About (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol

(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol (PubChem CID 46881973) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol.

Molecular Properties

Compound Name(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol
PubChem CID46881973
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol
SMILESCCCCC/C=C\CC[C@H](O)CCCCCCCc1nnc(Nc2ccccc2)o1
InChIInChI=1S/C25H39N3O2/c1-2-3-4-5-6-8-14-19-23(29)20-15-9-7-10-16-21-24-27-28-25(30-24)26-22-17-12-11-13-18-22/h6,8,11-13,17-18,23,29H,2-5,7,9-10,14-16,19-21H2,1H3,(H,26,28)/b8-6-/t23-/m0/s1
InChIKeyYAKKXBOEZRKELL-SJEJWHSFSA-N
XLogP6.97
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol with MolForge

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Related Compounds

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(Z,8R)-1-(1H-benzimidazol-2-yl)heptadec-11-en-8-ol
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(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
CID 25187213
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CID 151401190

Frequently Asked Questions

What is the IUPAC name of (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol?
The IUPAC name of (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol (CID 46881973) is (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol.
What is the SMILES notation for (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol?
The canonical SMILES for (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol is CCCCC/C=C\CC[C@H](O)CCCCCCCc1nnc(Nc2ccccc2)o1.
What is the InChIKey of (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol?
The InChIKey is YAKKXBOEZRKELL-SJEJWHSFSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-2-3-4-5-6-8-14-19-23(29)20-15-9-7-10-16-21-24-27-28-25(30-24)26-22-17-12-11-13-18-22/h6,8,11-13,17-18,23,29H,2-5,7,9-10,14-16,19-21H2,1H3,(H,26,28)/b8-6-/t23-/m0/s1.
What are the key properties of (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol?
(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol has a molecular weight of 413.61 g/mol, XLogP of 6.97, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol is sourced from PubChem (CID 46881973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).