1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone

C32H35N3O2 — CID 46218348

IUPAC1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone
SMILESCCCCCCCCn1cc(-c2c(-c3ccc(C(C)=O)cc3)cccc2-c2ccc(C(C)=O)cc2)nn1
InChIInChI=1S/C32H35N3O2/c1-4-5-6-7-8-9-21-35-22-31(33-34-35)32-29(27-17-13-25(14-18-27)23(2)36)11-10-12-30(32)28-19-15-26(16-20-28)24(3)37/h10-20,22H,4-9,21H2,1-3H3
InChIKeyGMDWZZSMPRRDHR-UHFFFAOYSA-N
MW493.65 g/mol
LogP8.04
Rot. Bonds12

About 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone

1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone (PubChem CID 46218348) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone
PubChem CID46218348
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone
SMILESCCCCCCCCn1cc(-c2c(-c3ccc(C(C)=O)cc3)cccc2-c2ccc(C(C)=O)cc2)nn1
InChIInChI=1S/C32H35N3O2/c1-4-5-6-7-8-9-21-35-22-31(33-34-35)32-29(27-17-13-25(14-18-27)23(2)36)11-10-12-30(32)28-19-15-26(16-20-28)24(3)37/h10-20,22H,4-9,21H2,1-3H3
InChIKeyGMDWZZSMPRRDHR-UHFFFAOYSA-N
XLogP8.04
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 58.04
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 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone (CID 46218348) is 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone is CCCCCCCCn1cc(-c2c(-c3ccc(C(C)=O)cc3)cccc2-c2ccc(C(C)=O)cc2)nn1.
What is the InChIKey of 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone?
The InChIKey is GMDWZZSMPRRDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-4-5-6-7-8-9-21-35-22-31(33-34-35)32-29(27-17-13-25(14-18-27)23(2)36)11-10-12-30(32)28-19-15-26(16-20-28)24(3)37/h10-20,22H,4-9,21H2,1-3H3.
What are the key properties of 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone?
1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone has a molecular weight of 493.65 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-acetylphenyl)-2-(1-octyltriazol-4-yl)phenyl]phenyl]ethanone is sourced from PubChem (CID 46218348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).