[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate

C50H41NO2 — CID 151418484

About [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate

[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate (PubChem CID 151418484) has the molecular formula C50H41NO2 and a molecular weight of 687.88 g/mol. Its IUPAC name is [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate.

Molecular Properties

• Compound Name: [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate
• PubChem CID: 151418484
• Molecular Formula: C50H41NO2
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.31
• IUPAC Name: [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate
• SMILES: CCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(-c3ccc(N(c4cccc5ccccc45)c4cccc5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C50H41NO2/c1-4-35-19-24-42(34(2)3)33-47(35)40-27-31-44(32-28-40)53-50(52)41-22-20-36(21-23-41)37-25-29-43(30-26-37)51(48-17-9-13-38-11-5-7-15-45(38)48)49-18-10-14-39-12-6-8-16-46(39)49/h5-34H,4H2,1-3H3
• InChIKey: PAALOFJMWZMIQH-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate?

The IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate (CID 151418484) is [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate.

What is the SMILES notation for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate?

The canonical SMILES for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate is CCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(-c3ccc(N(c4cccc5ccccc45)c4cccc5ccccc45)cc3)cc2)cc1.

What is the InChIKey of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate?

The InChIKey is PAALOFJMWZMIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41NO2/c1-4-35-19-24-42(34(2)3)33-47(35)40-27-31-44(32-28-40)53-50(52)41-22-20-36(21-23-41)37-25-29-43(30-26-37)51(48-17-9-13-38-11-5-7-15-45(38)48)49-18-10-14-39-12-6-8-16-46(39)49/h5-34H,4H2,1-3H3.

What are the key properties of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate?

[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate has a molecular weight of 687.88 g/mol, XLogP of 13.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(dinaphthalen-1-ylamino)phenyl]benzoate is sourced from PubChem (CID 151418484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).