5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid

C25H22N4O3 — CID 66561498

IUPAC5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O
InChIInChI=1S/C25H22N4O3/c1-15-10-18(4-3-9-26)11-16(2)24(15)32-23-13-22(21(28)12-20(23)25(30)31)29-19-7-5-17(14-27)6-8-19/h5-8,10-13,29H,3-4,28H2,1-2H3,(H,30,31)
InChIKeyLCDPGALFBOQNJT-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.45
Rot. Bonds7

About 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid

5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid (PubChem CID 66561498) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid.

Molecular Properties

Compound Name5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid
PubChem CID66561498
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O
InChIInChI=1S/C25H22N4O3/c1-15-10-18(4-3-9-26)11-16(2)24(15)32-23-13-22(21(28)12-20(23)25(30)31)29-19-7-5-17(14-27)6-8-19/h5-8,10-13,29H,3-4,28H2,1-2H3,(H,30,31)
InChIKeyLCDPGALFBOQNJT-UHFFFAOYSA-N
XLogP5.45
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid?
The IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid (CID 66561498) is 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid.
What is the SMILES notation for 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid?
The canonical SMILES for 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid is Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O.
What is the InChIKey of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid?
The InChIKey is LCDPGALFBOQNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-15-10-18(4-3-9-26)11-16(2)24(15)32-23-13-22(21(28)12-20(23)25(30)31)29-19-7-5-17(14-27)6-8-19/h5-8,10-13,29H,3-4,28H2,1-2H3,(H,30,31).
What are the key properties of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid?
5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoic acid is sourced from PubChem (CID 66561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).