1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one

C24H28N2O2 — CID 142249836

IUPAC1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one
SMILESC/C=C/Cn1c(CCCC2=CC=C(O)CC=C2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H28N2O2/c1-2-3-17-26-22(13-7-11-20-12-8-14-23(27)16-15-20)19-25(24(26)28)18-21-9-5-4-6-10-21/h2-6,8-10,12,15-16,19,27H,7,11,13-14,17-18H2,1H3/b3-2+
InChIKeyDSXOTVNHYBFVEA-NSCUHMNNSA-N
MW376.50 g/mol
LogP4.93
Rot. Bonds8

About 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one

1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one (PubChem CID 142249836) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one
PubChem CID142249836
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one
SMILESC/C=C/Cn1c(CCCC2=CC=C(O)CC=C2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H28N2O2/c1-2-3-17-26-22(13-7-11-20-12-8-14-23(27)16-15-20)19-25(24(26)28)18-21-9-5-4-6-10-21/h2-6,8-10,12,15-16,19,27H,7,11,13-14,17-18H2,1H3/b3-2+
InChIKeyDSXOTVNHYBFVEA-NSCUHMNNSA-N
XLogP4.93
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enyl]pyrimidine-2,4-dione
CID 10758439
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
1,3-dibenzyl-4-[(E)-3-hydroxyprop-1-enyl]imidazol-2-one
CID 11324666
1-benzyl-4-hydroxy-3-methylimidazol-2-one
CID 54295474
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetic acid
CID 54352516
1,3-bis[(E)-but-2-enyl]benzimidazol-2-one
CID 155329218
1-[1-benzyl-5-methyl-4-[(Z)-pent-3-enyl]pyrrol-3-yl]ethanone
CID 142981190
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001
3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
CID 10540108
1-benzyl-4-butyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 10183375
3-benzyl-1-[(E)-but-2-enyl]imidazolidine-2,4-dione
CID 142249740
4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one
CID 89293679

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one?
The IUPAC name of 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one (CID 142249836) is 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one.
What is the SMILES notation for 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one?
The canonical SMILES for 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one is C/C=C/Cn1c(CCCC2=CC=C(O)CC=C2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one?
The InChIKey is DSXOTVNHYBFVEA-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-2-3-17-26-22(13-7-11-20-12-8-14-23(27)16-15-20)19-25(24(26)28)18-21-9-5-4-6-10-21/h2-6,8-10,12,15-16,19,27H,7,11,13-14,17-18H2,1H3/b3-2+.
What are the key properties of 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one?
1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one has a molecular weight of 376.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-but-2-enyl]-4-[3-(4-hydroxycyclohepta-1,3,6-trien-1-yl)propyl]imidazol-2-one is sourced from PubChem (CID 142249836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).