1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one

C25H29N3O2 — CID 102504669

IUPAC1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one
SMILESCCCCC(CC)COc1ccc(/N=N/c2ccc(-n3ccc(=O)cc3)cc2)cc1
InChIInChI=1S/C25H29N3O2/c1-3-5-6-20(4-2)19-30-25-13-9-22(10-14-25)27-26-21-7-11-23(12-8-21)28-17-15-24(29)16-18-28/h7-18,20H,3-6,19H2,1-2H3/b27-26+
InChIKeyCLTQLUJCZITBDW-CYYJNZCTSA-N
MW403.53 g/mol
LogP6.85
Rot. Bonds10

About 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one

1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one (PubChem CID 102504669) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one.

Molecular Properties

Compound Name1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one
PubChem CID102504669
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one
SMILESCCCCC(CC)COc1ccc(/N=N/c2ccc(-n3ccc(=O)cc3)cc2)cc1
InChIInChI=1S/C25H29N3O2/c1-3-5-6-20(4-2)19-30-25-13-9-22(10-14-25)27-26-21-7-11-23(12-8-21)28-17-15-24(29)16-18-28/h7-18,20H,3-6,19H2,1-2H3/b27-26+
InChIKeyCLTQLUJCZITBDW-CYYJNZCTSA-N
XLogP6.85
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
10-[4-(2-ethylhexoxy)phenyl]phenoxazine
CID 59130069
[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]iminoazanium
CID 20746861
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
CID 175496106
[4-[4-[4-(2-ethylhexoxy)phenyl]sulfonylpiperazin-1-yl]phenyl]diazene
CID 20746862
6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 22363294
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one?
The IUPAC name of 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one (CID 102504669) is 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one.
What is the SMILES notation for 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one?
The canonical SMILES for 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one is CCCCC(CC)COc1ccc(/N=N/c2ccc(-n3ccc(=O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one?
The InChIKey is CLTQLUJCZITBDW-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-5-6-20(4-2)19-30-25-13-9-22(10-14-25)27-26-21-7-11-23(12-8-21)28-17-15-24(29)16-18-28/h7-18,20H,3-6,19H2,1-2H3/b27-26+.
What are the key properties of 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one?
1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one has a molecular weight of 403.53 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one is sourced from PubChem (CID 102504669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).