[(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate

C30H25NO3 — CID 164685679

IUPAC[(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate
SMILESO=C(O/C(=C\N(Cc1ccccc1)Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO3/c32-29(26-17-9-3-10-18-26)28(34-30(33)27-19-11-4-12-20-27)23-31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,23H,21-22H2/b28-23-
InChIKeyUCZHIGNJERFSQH-NFFVHWSESA-N
MW447.53 g/mol
LogP6.27
Rot. Bonds9

About [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate

[(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate (PubChem CID 164685679) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate
PubChem CID164685679
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name[(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate
SMILESO=C(O/C(=C\N(Cc1ccccc1)Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25NO3/c32-29(26-17-9-3-10-18-26)28(34-30(33)27-19-11-4-12-20-27)23-31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,23H,21-22H2/b28-23-
InChIKeyUCZHIGNJERFSQH-NFFVHWSESA-N
XLogP6.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate?
The IUPAC name of [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate (CID 164685679) is [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate.
What is the SMILES notation for [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate?
The canonical SMILES for [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate is O=C(O/C(=C\N(Cc1ccccc1)Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate?
The InChIKey is UCZHIGNJERFSQH-NFFVHWSESA-N. The full InChI is InChI=1S/C30H25NO3/c32-29(26-17-9-3-10-18-26)28(34-30(33)27-19-11-4-12-20-27)23-31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,23H,21-22H2/b28-23-.
What are the key properties of [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate?
[(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate has a molecular weight of 447.53 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(dibenzylamino)-3-oxo-3-phenylprop-1-en-2-yl] benzoate is sourced from PubChem (CID 164685679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).