5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

C18H19N3O5 — CID 89354959

IUPAC5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCC(Oc1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1)N(C)C
InChIInChI=1S/C18H19N3O5/c1-11(21(2)3)26-16-6-4-14(5-7-16)19-20-15-9-12(17(22)23)8-13(10-15)18(24)25/h4-11H,1-3H3,(H,22,23)(H,24,25)/b20-19+
InChIKeyOLGJFIKUQKTPDM-FMQUCBEESA-N
MW357.37 g/mol
LogP3.78
Rot. Bonds7

About 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 89354959) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID89354959
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCC(Oc1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1)N(C)C
InChIInChI=1S/C18H19N3O5/c1-11(21(2)3)26-16-6-4-14(5-7-16)19-20-15-9-12(17(22)23)8-13(10-15)18(24)25/h4-11H,1-3H3,(H,22,23)(H,24,25)/b20-19+
InChIKeyOLGJFIKUQKTPDM-FMQUCBEESA-N
XLogP3.78
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 89059061
5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 21351282
[4-[1-(dimethylamino)ethoxy]benzoyl]carbamic acid
CID 140993202
5-[(3,5-ditert-butylphenyl)diazenyl]benzene-1,3-dicarboxylic acid
CID 102392240
[4-[1-(dimethylamino)ethoxy]phenyl]-(4-phenylmethoxyphenyl)methanone
CID 18988707
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
CID 90925844
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
CID 158262910
bis(diaminomethylideneazanium);5-[(3,5-dicarboxyphenyl)diazenyl]benzene-1,3-dicarboxylate;dihydrate
CID 139178817
4-phenyldiazenylbenzoic acid
CID 15276
3-phenyldiazenylbenzoic acid
CID 555783
4-butan-2-yloxybenzoic acid
CID 5132695

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 89354959) is 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is CC(Oc1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1)N(C)C.
What is the InChIKey of 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is OLGJFIKUQKTPDM-FMQUCBEESA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11(21(2)3)26-16-6-4-14(5-7-16)19-20-15-9-12(17(22)23)8-13(10-15)18(24)25/h4-11H,1-3H3,(H,22,23)(H,24,25)/b20-19+.
What are the key properties of 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(dimethylamino)ethoxy]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89354959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).