1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one

C22H23FN2O2 — CID 155002757

IUPAC1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one
SMILESC=C/C(=C\C)c1ccc(N2CCN(Cc3ccc(F)c(CO)c3)C2=O)cc1
InChIInChI=1S/C22H23FN2O2/c1-3-17(4-2)18-6-8-20(9-7-18)25-12-11-24(22(25)27)14-16-5-10-21(23)19(13-16)15-26/h3-10,13,26H,1,11-12,14-15H2,2H3/b17-4+
InChIKeyREHNARXLGWMHRK-HAVNEIBRSA-N
MW366.44 g/mol
LogP4.35
Rot. Bonds6

About 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one

1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one (PubChem CID 155002757) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one
PubChem CID155002757
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one
SMILESC=C/C(=C\C)c1ccc(N2CCN(Cc3ccc(F)c(CO)c3)C2=O)cc1
InChIInChI=1S/C22H23FN2O2/c1-3-17(4-2)18-6-8-20(9-7-18)25-12-11-24(22(25)27)14-16-5-10-21(23)19(13-16)15-26/h3-10,13,26H,1,11-12,14-15H2,2H3/b17-4+
InChIKeyREHNARXLGWMHRK-HAVNEIBRSA-N
XLogP4.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one?
The IUPAC name of 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one (CID 155002757) is 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one is C=C/C(=C\C)c1ccc(N2CCN(Cc3ccc(F)c(CO)c3)C2=O)cc1.
What is the InChIKey of 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one?
The InChIKey is REHNARXLGWMHRK-HAVNEIBRSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-3-17(4-2)18-6-8-20(9-7-18)25-12-11-24(22(25)27)14-16-5-10-21(23)19(13-16)15-26/h3-10,13,26H,1,11-12,14-15H2,2H3/b17-4+.
What are the key properties of 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one?
1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one has a molecular weight of 366.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 155002757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).