2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate

C39H35NO3 — CID 59615584

About 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate

2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate (PubChem CID 59615584) has the molecular formula C39H35NO3 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate
• PubChem CID: 59615584
• Molecular Formula: C39H35NO3
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate
• SMILES: CC(=O)C(=O)OCCc1ccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C39H35NO3/c1-28-9-19-35(20-10-28)40(36-21-11-29(2)12-22-36)37-23-15-32(16-24-37)27-38(33-7-5-4-6-8-33)34-17-13-31(14-18-34)25-26-43-39(42)30(3)41/h4-24,27H,25-26H2,1-3H3
• InChIKey: DMABKIXWJATZFF-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate?

The IUPAC name of 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate (CID 59615584) is 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate.

What is the SMILES notation for 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate?

The canonical SMILES for 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate is CC(=O)C(=O)OCCc1ccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccccc2)cc1.

What is the InChIKey of 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate?

The InChIKey is DMABKIXWJATZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO3/c1-28-9-19-35(20-10-28)40(36-21-11-29(2)12-22-36)37-23-15-32(16-24-37)27-38(33-7-5-4-6-8-33)34-17-13-31(14-18-34)25-26-43-39(42)30(3)41/h4-24,27H,25-26H2,1-3H3.

What are the key properties of 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate?

2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate has a molecular weight of 565.71 g/mol, XLogP of 9.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate is sourced from PubChem (CID 59615584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).