[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate

C36H33NO2 — CID 151725213

IUPAC[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate
SMILESCCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H33NO2/c1-4-27-15-16-30(26(2)3)25-35(27)28-19-23-34(24-20-28)39-36(38)29-17-21-33(22-18-29)37(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5-26H,4H2,1-3H3
InChIKeyRJKWEKLGYJRNEH-UHFFFAOYSA-N
MW511.67 g/mol
LogP9.73
Rot. Bonds8

About [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate

[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate (PubChem CID 151725213) has the molecular formula C36H33NO2 and a molecular weight of 511.67 g/mol. Its IUPAC name is [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate.

Molecular Properties

Compound Name[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate
PubChem CID151725213
Molecular FormulaC36H33NO2
Molecular Weight511.67 g/mol
Exact Mass511.25
IUPAC Name[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate
SMILESCCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H33NO2/c1-4-27-15-16-30(26(2)3)25-35(27)28-19-23-34(24-20-28)39-36(38)29-17-21-33(22-18-29)37(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5-26H,4H2,1-3H3
InChIKeyRJKWEKLGYJRNEH-UHFFFAOYSA-N
XLogP9.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate?
The IUPAC name of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate (CID 151725213) is [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate.
What is the SMILES notation for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate?
The canonical SMILES for [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate is CCc1ccc(C(C)C)cc1-c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate?
The InChIKey is RJKWEKLGYJRNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO2/c1-4-27-15-16-30(26(2)3)25-35(27)28-19-23-34(24-20-28)39-36(38)29-17-21-33(22-18-29)37(31-11-7-5-8-12-31)32-13-9-6-10-14-32/h5-26H,4H2,1-3H3.
What are the key properties of [4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate?
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate has a molecular weight of 511.67 g/mol, XLogP of 9.73, 8 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-(N-phenylanilino)benzoate is sourced from PubChem (CID 151725213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).