8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one

C18H24BrN3O2 — CID 15360128

IUPAC8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
SMILESCC(C)(C)C(=O)C(CCCCOc1ccc(Br)cc1)n1cncn1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)17(23)16(22-13-20-12-21-22)6-4-5-11-24-15-9-7-14(19)8-10-15/h7-10,12-13,16H,4-6,11H2,1-3H3
InChIKeyCUPTXDYUGPTWPM-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.45
Rot. Bonds8

About 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one

8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one (PubChem CID 15360128) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one.

Molecular Properties

Compound Name8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
PubChem CID15360128
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
SMILESCC(C)(C)C(=O)C(CCCCOc1ccc(Br)cc1)n1cncn1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)17(23)16(22-13-20-12-21-22)6-4-5-11-24-15-9-7-14(19)8-10-15/h7-10,12-13,16H,4-6,11H2,1-3H3
InChIKeyCUPTXDYUGPTWPM-UHFFFAOYSA-N
XLogP4.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one?
The IUPAC name of 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one (CID 15360128) is 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one.
What is the SMILES notation for 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one?
The canonical SMILES for 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one is CC(C)(C)C(=O)C(CCCCOc1ccc(Br)cc1)n1cncn1.
What is the InChIKey of 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one?
The InChIKey is CUPTXDYUGPTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)17(23)16(22-13-20-12-21-22)6-4-5-11-24-15-9-7-14(19)8-10-15/h7-10,12-13,16H,4-6,11H2,1-3H3.
What are the key properties of 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one?
8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one has a molecular weight of 394.31 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one is sourced from PubChem (CID 15360128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).