[4-ethenyl-3-(4-methylanilino)phenyl] benzoate

C22H19NO2 — CID 175255407

IUPAC[4-ethenyl-3-(4-methylanilino)phenyl] benzoate
SMILESC=Cc1ccc(OC(=O)c2ccccc2)cc1Nc1ccc(C)cc1
InChIInChI=1S/C22H19NO2/c1-3-17-11-14-20(25-22(24)18-7-5-4-6-8-18)15-21(17)23-19-12-9-16(2)10-13-19/h3-15,23H,1H2,2H3
InChIKeyGYFCZVJUJJBOLY-UHFFFAOYSA-N
MW329.40 g/mol
LogP5.60
Rot. Bonds5

About [4-ethenyl-3-(4-methylanilino)phenyl] benzoate

[4-ethenyl-3-(4-methylanilino)phenyl] benzoate (PubChem CID 175255407) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is [4-ethenyl-3-(4-methylanilino)phenyl] benzoate.

Molecular Properties

Compound Name[4-ethenyl-3-(4-methylanilino)phenyl] benzoate
PubChem CID175255407
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name[4-ethenyl-3-(4-methylanilino)phenyl] benzoate
SMILESC=Cc1ccc(OC(=O)c2ccccc2)cc1Nc1ccc(C)cc1
InChIInChI=1S/C22H19NO2/c1-3-17-11-14-20(25-22(24)18-7-5-4-6-8-18)15-21(17)23-19-12-9-16(2)10-13-19/h3-15,23H,1H2,2H3
InChIKeyGYFCZVJUJJBOLY-UHFFFAOYSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-ethenyl-3-(4-methylanilino)phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(benzenesulfonamido)-4-ethenylphenyl] benzoate
CID 174548855
[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
CID 150106631
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-ethenyl-3-[(2-fluorobenzoyl)amino]phenyl] benzoate
CID 175374320
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264
[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4530969
(3,4-dibenzamidophenyl) benzoate
CID 2749917
(3-ethenylphenyl) benzoate
CID 18762156
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(1-prop-2-enoyloxyethenoxy)phenyl] 4-methylbenzoate
CID 153069318
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093

Frequently Asked Questions

What is the IUPAC name of [4-ethenyl-3-(4-methylanilino)phenyl] benzoate?
The IUPAC name of [4-ethenyl-3-(4-methylanilino)phenyl] benzoate (CID 175255407) is [4-ethenyl-3-(4-methylanilino)phenyl] benzoate.
What is the SMILES notation for [4-ethenyl-3-(4-methylanilino)phenyl] benzoate?
The canonical SMILES for [4-ethenyl-3-(4-methylanilino)phenyl] benzoate is C=Cc1ccc(OC(=O)c2ccccc2)cc1Nc1ccc(C)cc1.
What is the InChIKey of [4-ethenyl-3-(4-methylanilino)phenyl] benzoate?
The InChIKey is GYFCZVJUJJBOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-3-17-11-14-20(25-22(24)18-7-5-4-6-8-18)15-21(17)23-19-12-9-16(2)10-13-19/h3-15,23H,1H2,2H3.
What are the key properties of [4-ethenyl-3-(4-methylanilino)phenyl] benzoate?
[4-ethenyl-3-(4-methylanilino)phenyl] benzoate has a molecular weight of 329.40 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethenyl-3-(4-methylanilino)phenyl] benzoate is sourced from PubChem (CID 175255407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).