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

C25H20N4O3 — CID 70695821

IUPAC5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O
InChIInChI=1S/C25H20N4O3/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/h3-8,10-13,29H,28H2,1-2H3,(H,30,31)/b4-3+
InChIKeyIXNQALRTURCXKI-ONEGZZNKSA-N
MW424.46 g/mol
LogP5.53
Rot. Bonds6

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

5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid (PubChem CID 70695821) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid.

Molecular Properties

Compound Name5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
PubChem CID70695821
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O
InChIInChI=1S/C25H20N4O3/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/h3-8,10-13,29H,28H2,1-2H3,(H,30,31)/b4-3+
InChIKeyIXNQALRTURCXKI-ONEGZZNKSA-N
XLogP5.53
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
CID 70695822
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
CID 72950509
5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
CID 123724384
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
CID 127044390
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid?
The IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid (CID 70695821) is 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid.
What is the SMILES notation for 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid?
The canonical SMILES for 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid is Cc1cc(/C=C/C#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-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid?
The InChIKey is IXNQALRTURCXKI-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H20N4O3/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/h3-8,10-13,29H,28H2,1-2H3,(H,30,31)/b4-3+.
What are the key properties of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid?
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid has a molecular weight of 424.46 g/mol, XLogP of 5.53, 6 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-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid is sourced from PubChem (CID 70695821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).