1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one

C24H30N2O2 — CID 12992894

IUPAC1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccccc32)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-10-20-13-15-23(16-14-20)28-19-22(27)18-26-24-12-9-8-11-21(24)17-25-26/h8-9,11-17H,2-7,10,18-19H2,1H3
InChIKeyRRVPLNYPDKQKAN-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.59
Rot. Bonds12

About 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one

1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one (PubChem CID 12992894) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one.

Molecular Properties

Compound Name1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one
PubChem CID12992894
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccccc32)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-10-20-13-15-23(16-14-20)28-19-22(27)18-26-24-12-9-8-11-21(24)17-25-26/h8-9,11-17H,2-7,10,18-19H2,1H3
InChIKeyRRVPLNYPDKQKAN-UHFFFAOYSA-N
XLogP5.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one?
The IUPAC name of 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one (CID 12992894) is 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one.
What is the SMILES notation for 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one?
The canonical SMILES for 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one is CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccccc32)cc1.
What is the InChIKey of 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one?
The InChIKey is RRVPLNYPDKQKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-10-20-13-15-23(16-14-20)28-19-22(27)18-26-24-12-9-8-11-21(24)17-25-26/h8-9,11-17H,2-7,10,18-19H2,1H3.
What are the key properties of 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one?
1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one has a molecular weight of 378.52 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-indazol-1-yl-3-(4-octylphenoxy)propan-2-one is sourced from PubChem (CID 12992894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).