1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C22H17F3N2O2 — CID 71496036

IUPAC1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(/C=C/c2ccc(O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)17-7-11-19(12-8-17)27-21(29)26-18-9-3-15(4-10-18)1-2-16-5-13-20(28)14-6-16/h1-14,28H,(H2,26,27,29)/b2-1+
InChIKeyWNUUMYCTJXSRMP-OWOJBTEDSA-N
MW398.38 g/mol
LogP6.23
Rot. Bonds4

About 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71496036) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID71496036
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(/C=C/c2ccc(O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)17-7-11-19(12-8-17)27-21(29)26-18-9-3-15(4-10-18)1-2-16-5-13-20(28)14-6-16/h1-14,28H,(H2,26,27,29)/b2-1+
InChIKeyWNUUMYCTJXSRMP-OWOJBTEDSA-N
XLogP6.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71496036) is 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(/C=C/c2ccc(O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WNUUMYCTJXSRMP-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)17-7-11-19(12-8-17)27-21(29)26-18-9-3-15(4-10-18)1-2-16-5-13-20(28)14-6-16/h1-14,28H,(H2,26,27,29)/b2-1+.
What are the key properties of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 398.38 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71496036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).