methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate

C24H19N3O2 — CID 11428974

IUPACmethyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(-c3ccc(C)cc3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C24H19N3O2/c1-14-4-6-16(7-5-14)21-15(2)22(20(13-26)23(27)19(21)12-25)17-8-10-18(11-9-17)24(28)29-3/h4-11H,27H2,1-3H3
InChIKeyNPMHOJZTHOXZBS-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.75
Rot. Bonds3

About methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate

methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate (PubChem CID 11428974) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
PubChem CID11428974
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Namemethyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(-c3ccc(C)cc3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C24H19N3O2/c1-14-4-6-16(7-5-14)21-15(2)22(20(13-26)23(27)19(21)12-25)17-8-10-18(11-9-17)24(28)29-3/h4-11H,27H2,1-3H3
InChIKeyNPMHOJZTHOXZBS-UHFFFAOYSA-N
XLogP4.75
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate (CID 11428974) is methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate is COC(=O)c1ccc(-c2c(C)c(-c3ccc(C)cc3)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate?
The InChIKey is NPMHOJZTHOXZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-14-4-6-16(7-5-14)21-15(2)22(20(13-26)23(27)19(21)12-25)17-8-10-18(11-9-17)24(28)29-3/h4-11H,27H2,1-3H3.
What are the key properties of methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate?
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate has a molecular weight of 381.44 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate is sourced from PubChem (CID 11428974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).