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

C24H22N2O2 — CID 56643426

IUPAC1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H22N2O2/c1-17-3-10-20(11-4-17)23(27)16-9-19-7-14-22(15-8-19)26-24(28)25-21-12-5-18(2)6-13-21/h3-16H,1-2H3,(H2,25,26,28)/b16-9+
InChIKeyXZVABCXRCKPWMV-CXUHLZMHSA-N
MW370.45 g/mol
LogP5.84
Rot. Bonds5

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

1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 56643426) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea
PubChem CID56643426
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H22N2O2/c1-17-3-10-20(11-4-17)23(27)16-9-19-7-14-22(15-8-19)26-24(28)25-21-12-5-18(2)6-13-21/h3-16H,1-2H3,(H2,25,26,28)/b16-9+
InChIKeyXZVABCXRCKPWMV-CXUHLZMHSA-N
XLogP5.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.84
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-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea (CID 56643426) is 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is XZVABCXRCKPWMV-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-17-3-10-20(11-4-17)23(27)16-9-19-7-14-22(15-8-19)26-24(28)25-21-12-5-18(2)6-13-21/h3-16H,1-2H3,(H2,25,26,28)/b16-9+.
What are the key properties of 1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea?
1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 370.45 g/mol, XLogP of 5.84, 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-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 56643426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).