3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea

C14H23FN2O — CID 145488014

IUPAC3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea
SMILESC=C/C(F)=C\C=C(/C)NC(=O)N(CCC)CCC
InChIInChI=1S/C14H23FN2O/c1-5-10-17(11-6-2)14(18)16-12(4)8-9-13(15)7-3/h7-9H,3,5-6,10-11H2,1-2,4H3,(H,16,18)/b12-8+,13-9+
InChIKeyKNJGQJXUSRBGTB-QHKWOANTSA-N
MW254.35 g/mol
LogP3.76
Rot. Bonds7

About 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea

3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea (PubChem CID 145488014) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea
PubChem CID145488014
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea
SMILESC=C/C(F)=C\C=C(/C)NC(=O)N(CCC)CCC
InChIInChI=1S/C14H23FN2O/c1-5-10-17(11-6-2)14(18)16-12(4)8-9-13(15)7-3/h7-9H,3,5-6,10-11H2,1-2,4H3,(H,16,18)/b12-8+,13-9+
InChIKeyKNJGQJXUSRBGTB-QHKWOANTSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea?
The IUPAC name of 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea (CID 145488014) is 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea.
What is the SMILES notation for 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea?
The canonical SMILES for 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea is C=C/C(F)=C\C=C(/C)NC(=O)N(CCC)CCC.
What is the InChIKey of 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea?
The InChIKey is KNJGQJXUSRBGTB-QHKWOANTSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-5-10-17(11-6-2)14(18)16-12(4)8-9-13(15)7-3/h7-9H,3,5-6,10-11H2,1-2,4H3,(H,16,18)/b12-8+,13-9+.
What are the key properties of 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea?
3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea has a molecular weight of 254.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-1,1-dipropylurea is sourced from PubChem (CID 145488014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).