4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one

C29H38N2O3 — CID 89293679

IUPAC4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one
SMILESC=C(O)C(C)(C)Oc1ccc(CCCCc2cn(Cc3ccc(C)cc3)c(=O)n2CCC)cc1
InChIInChI=1S/C29H38N2O3/c1-6-19-31-26(21-30(28(31)33)20-25-13-11-22(2)12-14-25)10-8-7-9-24-15-17-27(18-16-24)34-29(4,5)23(3)32/h11-18,21,32H,3,6-10,19-20H2,1-2,4-5H3
InChIKeySKPOXUPXQBDCSD-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.21
Rot. Bonds12

About 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one

4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one (PubChem CID 89293679) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one
PubChem CID89293679
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one
SMILESC=C(O)C(C)(C)Oc1ccc(CCCCc2cn(Cc3ccc(C)cc3)c(=O)n2CCC)cc1
InChIInChI=1S/C29H38N2O3/c1-6-19-31-26(21-30(28(31)33)20-25-13-11-22(2)12-14-25)10-8-7-9-24-15-17-27(18-16-24)34-29(4,5)23(3)32/h11-18,21,32H,3,6-10,19-20H2,1-2,4-5H3
InChIKeySKPOXUPXQBDCSD-UHFFFAOYSA-N
XLogP6.21
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024
2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
3,4-diethyl-1-[(4-methylphenyl)methyl]imidazol-2-one;2,2-dimethylpropanoic acid;ethane;1-ethyl-4-methylbenzene;propane
CID 142249810
1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
CID 172807239
4-(4-butylbenzoyl)-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 159323062
1-[(3,4-difluorophenyl)methyl]-4-ethyl-3-propylimidazol-2-one;4-methylphenol
CID 142249785
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67754907
1-(cyclopropylmethyl)-3-[(3,4-dimethylphenyl)methyl]-5-[3-(4-methoxyphenyl)propyl]imidazolidine-2,4-dione;2-[4-[3-[3-(cyclopropylmethyl)-1-[(3,4-dimethylphenyl)methyl]-2-oxoimidazol-4-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 158890301
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one?
The IUPAC name of 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one (CID 89293679) is 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one.
What is the SMILES notation for 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one?
The canonical SMILES for 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one is C=C(O)C(C)(C)Oc1ccc(CCCCc2cn(Cc3ccc(C)cc3)c(=O)n2CCC)cc1.
What is the InChIKey of 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one?
The InChIKey is SKPOXUPXQBDCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-6-19-31-26(21-30(28(31)33)20-25-13-11-22(2)12-14-25)10-8-7-9-24-15-17-27(18-16-24)34-29(4,5)23(3)32/h11-18,21,32H,3,6-10,19-20H2,1-2,4-5H3.
What are the key properties of 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one?
4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one has a molecular weight of 462.63 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-hydroxy-2-methylbut-3-en-2-yl)oxyphenyl]butyl]-1-[(4-methylphenyl)methyl]-3-propylimidazol-2-one is sourced from PubChem (CID 89293679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).