1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea

C23H33F3N2O3 — CID 177479124

IUPAC1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H33F3N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-27-22(31)28-19-14-12-18(13-15-19)20(29)17-21(30)23(24,25)26/h12-15,17,29H,2-11,16H2,1H3,(H2,27,28,31)/b20-17-
InChIKeyNWFWHEUVMVXXFB-JZJYNLBNSA-N
MW442.52 g/mol
LogP6.76
Rot. Bonds14

About 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea

1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea (PubChem CID 177479124) has the molecular formula C23H33F3N2O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea.

Molecular Properties

Compound Name1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea
PubChem CID177479124
Molecular FormulaC23H33F3N2O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea
SMILESCCCCCCCCCCCCNC(=O)Nc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H33F3N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-27-22(31)28-19-14-12-18(13-15-19)20(29)17-21(30)23(24,25)26/h12-15,17,29H,2-11,16H2,1H3,(H2,27,28,31)/b20-17-
InChIKeyNWFWHEUVMVXXFB-JZJYNLBNSA-N
XLogP6.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 172727415
[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 102128581
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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea?
The IUPAC name of 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea (CID 177479124) is 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea.
What is the SMILES notation for 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea?
The canonical SMILES for 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea is CCCCCCCCCCCCNC(=O)Nc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea?
The InChIKey is NWFWHEUVMVXXFB-JZJYNLBNSA-N. The full InChI is InChI=1S/C23H33F3N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-27-22(31)28-19-14-12-18(13-15-19)20(29)17-21(30)23(24,25)26/h12-15,17,29H,2-11,16H2,1H3,(H2,27,28,31)/b20-17-.
What are the key properties of 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea?
1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea has a molecular weight of 442.52 g/mol, XLogP of 6.76, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea is sourced from PubChem (CID 177479124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).