methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate

C26H24N4O3 — CID 66561349

IUPACmethyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate
SMILESCOC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
InChIInChI=1S/C26H24N4O3/c1-16-11-19(5-4-10-27)12-17(2)25(16)33-24-14-23(22(29)13-21(24)26(31)32-3)30-20-8-6-18(15-28)7-9-20/h6-9,11-14,30H,4-5,29H2,1-3H3
InChIKeyABCRBEXBTOTNJG-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.54
Rot. Bonds7

About methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate

methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate (PubChem CID 66561349) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate
PubChem CID66561349
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Namemethyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate
SMILESCOC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
InChIInChI=1S/C26H24N4O3/c1-16-11-19(5-4-10-27)12-17(2)25(16)33-24-14-23(22(29)13-21(24)26(31)32-3)30-20-8-6-18(15-28)7-9-20/h6-9,11-14,30H,4-5,29H2,1-3H3
InChIKeyABCRBEXBTOTNJG-UHFFFAOYSA-N
XLogP5.54
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate?
The IUPAC name of methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate (CID 66561349) is methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate.
What is the SMILES notation for methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate?
The canonical SMILES for methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate is COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C.
What is the InChIKey of methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate?
The InChIKey is ABCRBEXBTOTNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-16-11-19(5-4-10-27)12-17(2)25(16)33-24-14-23(22(29)13-21(24)26(31)32-3)30-20-8-6-18(15-28)7-9-20/h6-9,11-14,30H,4-5,29H2,1-3H3.
What are the key properties of methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate?
methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate has a molecular weight of 440.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzoate is sourced from PubChem (CID 66561349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).