1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one

C27H28N2O2 — CID 157420533

IUPAC1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one
SMILESCCCCc1ccc(/N=N/c2ccc(CC(=O)c3ccc(CC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-4-5-21-8-14-25(15-9-21)28-29-26-16-10-23(11-17-26)19-27(31)24-12-6-22(7-13-24)18-20(2)30/h6-17H,3-5,18-19H2,1-2H3/b29-28+
InChIKeyUDMRXRRQZHUQOD-ZQHSETAFSA-N
MW412.53 g/mol
LogP7.00
Rot. Bonds10

About 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one

1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one (PubChem CID 157420533) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one
PubChem CID157420533
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one
SMILESCCCCc1ccc(/N=N/c2ccc(CC(=O)c3ccc(CC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-4-5-21-8-14-25(15-9-21)28-29-26-16-10-23(11-17-26)19-27(31)24-12-6-22(7-13-24)18-20(2)30/h6-17H,3-5,18-19H2,1-2H3/b29-28+
InChIKeyUDMRXRRQZHUQOD-ZQHSETAFSA-N
XLogP7.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970990
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-[4-[[4-[[4-(2-oxopropyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970988
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
1-[4-[2-(4-hydroxyphenyl)acetyl]phenyl]propan-2-one
CID 141057255
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
1-[4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 157078142
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
1-(4-propylphenyl)propan-2-one
CID 82490574
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one (CID 157420533) is 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one is CCCCc1ccc(/N=N/c2ccc(CC(=O)c3ccc(CC(C)=O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one?
The InChIKey is UDMRXRRQZHUQOD-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-3-4-5-21-8-14-25(15-9-21)28-29-26-16-10-23(11-17-26)19-27(31)24-12-6-22(7-13-24)18-20(2)30/h6-17H,3-5,18-19H2,1-2H3/b29-28+.
What are the key properties of 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one?
1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one has a molecular weight of 412.53 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(4-butylphenyl)diazenyl]phenyl]acetyl]phenyl]propan-2-one is sourced from PubChem (CID 157420533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).