4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid

C19H19N3O2 — CID 87986798

IUPAC4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid
SMILESC=CCN(CC=C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H19N3O2/c1-3-13-22(14-4-2)18-11-9-17(10-12-18)21-20-16-7-5-15(6-8-16)19(23)24/h3-12H,1-2,13-14H2,(H,23,24)/b21-20+
InChIKeyLJOXMVKVTKUUND-QZQOTICOSA-N
MW321.38 g/mol
LogP4.98
Rot. Bonds8

About 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid

4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid (PubChem CID 87986798) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid
PubChem CID87986798
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid
SMILESC=CCN(CC=C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H19N3O2/c1-3-13-22(14-4-2)18-11-9-17(10-12-18)21-20-16-7-5-15(6-8-16)19(23)24/h3-12H,1-2,13-14H2,(H,23,24)/b21-20+
InChIKeyLJOXMVKVTKUUND-QZQOTICOSA-N
XLogP4.98
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-phenyldiazenyl-N,N-bis(prop-2-enyl)aniline
CID 13007572
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
4-phenyldiazenylbenzoic acid
CID 15276
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708
4-[(4-hex-5-enoxyphenyl)diazenyl]benzoic acid
CID 102225423
4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
CID 134540937
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
2-[4-[bis(prop-2-enyl)amino]phenyl]-1-(4-fluorophenyl)-2-hydroxyethanone
CID 89146696
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
but-3-enoic acid;terephthalic acid
CID 158519909
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid (CID 87986798) is 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid is C=CCN(CC=C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid?
The InChIKey is LJOXMVKVTKUUND-QZQOTICOSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-3-13-22(14-4-2)18-11-9-17(10-12-18)21-20-16-7-5-15(6-8-16)19(23)24/h3-12H,1-2,13-14H2,(H,23,24)/b21-20+.
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid?
4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(prop-2-enyl)amino]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 87986798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).