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

C23H20N2O2 — CID 57400237

IUPAC1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N2O2/c1-17-7-12-20(13-8-17)24-23(27)25-21-14-9-18(10-15-21)11-16-22(26)19-5-3-2-4-6-19/h2-16H,1H3,(H2,24,25,27)/b16-11+
InChIKeyPZJNLHHWDZQNOQ-LFIBNONCSA-N
MW356.43 g/mol
LogP5.54
Rot. Bonds5

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

1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea (PubChem CID 57400237) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea
PubChem CID57400237
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N2O2/c1-17-7-12-20(13-8-17)24-23(27)25-21-14-9-18(10-15-21)11-16-22(26)19-5-3-2-4-6-19/h2-16H,1H3,(H2,24,25,27)/b16-11+
InChIKeyPZJNLHHWDZQNOQ-LFIBNONCSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.54
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-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea (CID 57400237) is 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea?
The InChIKey is PZJNLHHWDZQNOQ-LFIBNONCSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-17-7-12-20(13-8-17)24-23(27)25-21-14-9-18(10-15-21)11-16-22(26)19-5-3-2-4-6-19/h2-16H,1H3,(H2,24,25,27)/b16-11+.
What are the key properties of 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea?
1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea has a molecular weight of 356.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]urea is sourced from PubChem (CID 57400237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).