[2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate

C27H21NO3 — CID 2450538

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H21NO3/c29-26(28-25-14-8-7-13-24(25)22-11-5-2-6-12-22)19-31-27(30)23-17-15-21(16-18-23)20-9-3-1-4-10-20/h1-18H,19H2,(H,28,29)
InChIKeyMUGQFNDMWDZYLT-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.82
Rot. Bonds6

About [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate

[2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate (PubChem CID 2450538) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate
PubChem CID2450538
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C27H21NO3/c29-26(28-25-14-8-7-13-24(25)22-11-5-2-6-12-22)19-31-27(30)23-17-15-21(16-18-23)20-9-3-1-4-10-20/h1-18H,19H2,(H,28,29)
InChIKeyMUGQFNDMWDZYLT-UHFFFAOYSA-N
XLogP5.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate (CID 2450538) is [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate is O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate?
The InChIKey is MUGQFNDMWDZYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c29-26(28-25-14-8-7-13-24(25)22-11-5-2-6-12-22)19-31-27(30)23-17-15-21(16-18-23)20-9-3-1-4-10-20/h1-18H,19H2,(H,28,29).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate?
[2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate has a molecular weight of 407.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 4-phenylbenzoate is sourced from PubChem (CID 2450538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).