[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate

C37H28N2O2 — CID 67506702

IUPAC[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate
SMILESO=C(Oc1ccccc1-c1cccc(Nc2ccccc2N(c2ccccc2)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C37H28N2O2/c40-37(28-15-4-1-5-16-28)41-36-26-13-10-23-33(36)29-17-14-18-30(27-29)38-34-24-11-12-25-35(34)39(31-19-6-2-7-20-31)32-21-8-3-9-22-32/h1-27,38H
InChIKeyBJAXAWXKCAOJKT-UHFFFAOYSA-N
MW532.64 g/mol
LogP9.79
Rot. Bonds8

About [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate

[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate (PubChem CID 67506702) has the molecular formula C37H28N2O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate
PubChem CID67506702
Molecular FormulaC37H28N2O2
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate
SMILESO=C(Oc1ccccc1-c1cccc(Nc2ccccc2N(c2ccccc2)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C37H28N2O2/c40-37(28-15-4-1-5-16-28)41-36-26-13-10-23-33(36)29-17-14-18-30(27-29)38-34-24-11-12-25-35(34)39(31-19-6-2-7-20-31)32-21-8-3-9-22-32/h1-27,38H
InChIKeyBJAXAWXKCAOJKT-UHFFFAOYSA-N
XLogP9.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate?
The IUPAC name of [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate (CID 67506702) is [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate.
What is the SMILES notation for [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate?
The canonical SMILES for [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate is O=C(Oc1ccccc1-c1cccc(Nc2ccccc2N(c2ccccc2)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate?
The InChIKey is BJAXAWXKCAOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O2/c40-37(28-15-4-1-5-16-28)41-36-26-13-10-23-33(36)29-17-14-18-30(27-29)38-34-24-11-12-25-35(34)39(31-19-6-2-7-20-31)32-21-8-3-9-22-32/h1-27,38H.
What are the key properties of [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate?
[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate has a molecular weight of 532.64 g/mol, XLogP of 9.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate is sourced from PubChem (CID 67506702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).