1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea

C15H19F3N2O — CID 167658308

IUPAC1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea
SMILESC=C/C=C(\C=C)CNC(=O)NC(/C=C/C(F)(F)F)CC=C
InChIInChI=1S/C15H19F3N2O/c1-4-7-12(6-3)11-19-14(21)20-13(8-5-2)9-10-15(16,17)18/h4-7,9-10,13H,1-3,8,11H2,(H2,19,20,21)/b10-9+,12-7+
InChIKeyROYPHUUNABDDMR-YQDZKPHZSA-N
MW300.32 g/mol
LogP3.65
Rot. Bonds8

About 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea

1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea (PubChem CID 167658308) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea.

Molecular Properties

Compound Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea
PubChem CID167658308
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea
SMILESC=C/C=C(\C=C)CNC(=O)NC(/C=C/C(F)(F)F)CC=C
InChIInChI=1S/C15H19F3N2O/c1-4-7-12(6-3)11-19-14(21)20-13(8-5-2)9-10-15(16,17)18/h4-7,9-10,13H,1-3,8,11H2,(H2,19,20,21)/b10-9+,12-7+
InChIKeyROYPHUUNABDDMR-YQDZKPHZSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 87856558
4-[(2E,4E,6Z)-1,1,1-trifluoroocta-2,4,6-trien-4-yl]imidazolidin-2-one
CID 88951038
1-piperidin-4-yl-3-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]urea
CID 89737187
(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
1-(4-Ethyl-7-fluoroocta-4,6-dien-3-yl)-1,3-dimethylurea
CID 123404972
1-(5-Aminocyclohex-2-en-1-yl)-3-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 123444664
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
1-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-5-(trifluoromethyl)hepta-2,4-dienyl]urea
CID 138659249
1-Piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea
CID 144368541
1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one
CID 154991826
1-[(Z,3E)-3-butylidene-1,1,1-trifluoro-6-methylidenenon-4-en-2-yl]-3-cyclopropylurea
CID 155357019
1-[(2E,4E)-2-ethenylhexa-2,4-dienyl]-3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]urea;fluoroform
CID 167645088

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea?
The IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea (CID 167658308) is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea.
What is the SMILES notation for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea?
The canonical SMILES for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea is C=C/C=C(\C=C)CNC(=O)NC(/C=C/C(F)(F)F)CC=C.
What is the InChIKey of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea?
The InChIKey is ROYPHUUNABDDMR-YQDZKPHZSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-4-7-12(6-3)11-19-14(21)20-13(8-5-2)9-10-15(16,17)18/h4-7,9-10,13H,1-3,8,11H2,(H2,19,20,21)/b10-9+,12-7+.
What are the key properties of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea?
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea has a molecular weight of 300.32 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[(5E)-7,7,7-trifluorohepta-1,5-dien-4-yl]urea is sourced from PubChem (CID 167658308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).