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

C22H16ClFN2O2 — CID 56643425

IUPAC1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2O2/c23-17-6-4-16(5-7-17)21(27)14-3-15-1-10-19(11-2-15)25-22(28)26-20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+
InChIKeyOXTPLDXYHBVYDR-LZWSPWQCSA-N
MW394.83 g/mol
LogP6.02
Rot. Bonds5

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

1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 56643425) has the molecular formula C22H16ClFN2O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea
PubChem CID56643425
Molecular FormulaC22H16ClFN2O2
Molecular Weight394.83 g/mol
Exact Mass394.09
IUPAC Name1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2O2/c23-17-6-4-16(5-7-17)21(27)14-3-15-1-10-19(11-2-15)25-22(28)26-20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+
InChIKeyOXTPLDXYHBVYDR-LZWSPWQCSA-N
XLogP6.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 56.02
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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea (CID 56643425) is 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is OXTPLDXYHBVYDR-LZWSPWQCSA-N. The full InChI is InChI=1S/C22H16ClFN2O2/c23-17-6-4-16(5-7-17)21(27)14-3-15-1-10-19(11-2-15)25-22(28)26-20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+.
What are the key properties of 1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 394.83 g/mol, XLogP of 6.02, 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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 56643425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).