[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate

C27H24N4O3 — CID 72948835

IUPAC[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
InChIInChI=1S/C27H24N4O3/c1-17-11-21(5-4-10-28)12-18(2)27(17)34-26-14-25(24(30)13-22(26)16-33-19(3)32)31-23-8-6-20(15-29)7-9-23/h4-9,11-14,31H,16,30H2,1-3H3/b5-4+
InChIKeyMQIZRNNCXACHKI-SNAWJCMRSA-N
MW452.51 g/mol
LogP5.89
Rot. Bonds7

About [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate

[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate (PubChem CID 72948835) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate
PubChem CID72948835
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
InChIInChI=1S/C27H24N4O3/c1-17-11-21(5-4-10-28)12-18(2)27(17)34-26-14-25(24(30)13-22(26)16-33-19(3)32)31-23-8-6-20(15-29)7-9-23/h4-9,11-14,31H,16,30H2,1-3H3/b5-4+
InChIKeyMQIZRNNCXACHKI-SNAWJCMRSA-N
XLogP5.89
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-(hydroxymethyl)anilino]benzonitrile
CID 66561432
4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile
CID 72950508
[5-Amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]phenyl]methyl acetate
CID 72950510
4-[2-amino-5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]anilino]benzonitrile
CID 49851085
4-[2-amino-5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-4-(hydroxymethyl)anilino]benzonitrile
CID 57404457
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]benzamide
CID 70695822
4-[3-(4-Cyanoanilino)-4-nitro-phenoxy]-3,5-dimethyl-benzonitrile
CID 49777923
4-[2,4-Diamino-5-(4-cyanoanilino)phenoxy]-3,5-dimethyl-benzonitrile
CID 49777926
4-[2-Amino-4-(hydroxymethyl)-5-[4-(hydroxymethyl)-2,6-dimethyl-phenoxy]anilino]benzonitrile
CID 66561259
4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-(trifluoromethyl)anilino]benzonitrile
CID 66561347
Methyl 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]benzoate
CID 66561349
5-Amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]benzamide
CID 66561429

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate?
The IUPAC name of [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate (CID 72948835) is [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate.
What is the SMILES notation for [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate?
The canonical SMILES for [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate is CC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C.
What is the InChIKey of [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate?
The InChIKey is MQIZRNNCXACHKI-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17-11-21(5-4-10-28)12-18(2)27(17)34-26-14-25(24(30)13-22(26)16-33-19(3)32)31-23-8-6-20(15-29)7-9-23/h4-9,11-14,31H,16,30H2,1-3H3/b5-4+.
What are the key properties of [5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate?
[5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]phenyl]methyl acetate has a molecular weight of 452.51 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]phenyl]methyl acetate is sourced from PubChem (CID 72948835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).