[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate

C30H27NO4 — CID 174471569

IUPAC[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate
SMILESCC(C(=O)Nc1cc(Cc2ccccc2COC(=O)c2ccccc2)ccc1O)c1ccccc1
InChIInChI=1S/C30H27NO4/c1-21(23-10-4-2-5-11-23)29(33)31-27-19-22(16-17-28(27)32)18-25-14-8-9-15-26(25)20-35-30(34)24-12-6-3-7-13-24/h2-17,19,21,32H,18,20H2,1H3,(H,31,33)
InChIKeyWXIQAEQDEZAJIU-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.08
Rot. Bonds8

About [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate

[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate (PubChem CID 174471569) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate
PubChem CID174471569
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate
SMILESCC(C(=O)Nc1cc(Cc2ccccc2COC(=O)c2ccccc2)ccc1O)c1ccccc1
InChIInChI=1S/C30H27NO4/c1-21(23-10-4-2-5-11-23)29(33)31-27-19-22(16-17-28(27)32)18-25-14-8-9-15-26(25)20-35-30(34)24-12-6-3-7-13-24/h2-17,19,21,32H,18,20H2,1H3,(H,31,33)
InChIKeyWXIQAEQDEZAJIU-UHFFFAOYSA-N
XLogP6.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate?
The IUPAC name of [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate (CID 174471569) is [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate.
What is the SMILES notation for [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate?
The canonical SMILES for [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate is CC(C(=O)Nc1cc(Cc2ccccc2COC(=O)c2ccccc2)ccc1O)c1ccccc1.
What is the InChIKey of [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate?
The InChIKey is WXIQAEQDEZAJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-21(23-10-4-2-5-11-23)29(33)31-27-19-22(16-17-28(27)32)18-25-14-8-9-15-26(25)20-35-30(34)24-12-6-3-7-13-24/h2-17,19,21,32H,18,20H2,1H3,(H,31,33).
What are the key properties of [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate?
[2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate has a molecular weight of 465.55 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-hydroxy-3-(2-phenylpropanoylamino)phenyl]methyl]phenyl]methyl benzoate is sourced from PubChem (CID 174471569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).