1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea

C22H18N2O2 — CID 57403757

IUPAC1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18N2O2/c25-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)24-22(26)23-19-9-5-2-6-10-19/h1-16H,(H2,23,24,26)/b16-13+
InChIKeyWAAUTFDEIFFJHH-DTQAZKPQSA-N
MW342.40 g/mol
LogP5.23
Rot. Bonds5

About 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea

1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea (PubChem CID 57403757) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea
PubChem CID57403757
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18N2O2/c25-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)24-22(26)23-19-9-5-2-6-10-19/h1-16H,(H2,23,24,26)/b16-13+
InChIKeyWAAUTFDEIFFJHH-DTQAZKPQSA-N
XLogP5.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea (CID 57403757) is 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea?
The InChIKey is WAAUTFDEIFFJHH-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)24-22(26)23-19-9-5-2-6-10-19/h1-16H,(H2,23,24,26)/b16-13+.
What are the key properties of 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea?
1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea has a molecular weight of 342.40 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea is sourced from PubChem (CID 57403757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).