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

C22H17F3N2O3 — CID 57339941

IUPAC1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)16-6-10-18(11-7-16)27-21(30)26-17-8-3-14(4-9-17)1-2-15-5-12-19(28)20(29)13-15/h1-13,28-29H,(H2,26,27,30)/b2-1+
InChIKeyYEPDPQGVUZSBHR-OWOJBTEDSA-N
MW414.38 g/mol
LogP5.93
Rot. Bonds4

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

1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 57339941) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID57339941
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)16-6-10-18(11-7-16)27-21(30)26-17-8-3-14(4-9-17)1-2-15-5-12-19(28)20(29)13-15/h1-13,28-29H,(H2,26,27,30)/b2-1+
InChIKeyYEPDPQGVUZSBHR-OWOJBTEDSA-N
XLogP5.93
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71496036
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-phenylurea
CID 57339937
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
1-(3-formylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87362484
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-ethenyl-3-[4-(trifluoromethyl)phenyl]urea
CID 108909328

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 57339941) is 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YEPDPQGVUZSBHR-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)16-6-10-18(11-7-16)27-21(30)26-17-8-3-14(4-9-17)1-2-15-5-12-19(28)20(29)13-15/h1-13,28-29H,(H2,26,27,30)/b2-1+.
What are the key properties of 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 414.38 g/mol, XLogP of 5.93, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 57339941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).