4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one

C16H20N2O3 — CID 69022253

IUPAC4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
SMILESCC(=O)CC(O)c1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C16H20N2O3/c1-12(19)9-16(20)13-4-6-15(7-5-13)21-8-2-3-14-10-17-11-18-14/h4-7,10-11,16,20H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyNDESUYJJFKWIKN-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.43
Rot. Bonds8

About 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one

4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one (PubChem CID 69022253) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
PubChem CID69022253
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
SMILESCC(=O)CC(O)c1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C16H20N2O3/c1-12(19)9-16(20)13-4-6-15(7-5-13)21-8-2-3-14-10-17-11-18-14/h4-7,10-11,16,20H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyNDESUYJJFKWIKN-UHFFFAOYSA-N
XLogP2.43
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
CID 87662551
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 10828008
5-[2-(4-methylphenoxy)ethyl]-1H-imidazole
CID 10536116
4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde
CID 21193608
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
CID 21193622
5-[2-(4-propylphenoxy)ethyl]-1H-imidazole
CID 10376572
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
3-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 21193526
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
6-[3-(1H-imidazol-5-yl)propoxy]-2H-naphthalen-1-one
CID 67730589

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one?
The IUPAC name of 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one (CID 69022253) is 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one?
The canonical SMILES for 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one is CC(=O)CC(O)c1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one?
The InChIKey is NDESUYJJFKWIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(19)9-16(20)13-4-6-15(7-5-13)21-8-2-3-14-10-17-11-18-14/h4-7,10-11,16,20H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one?
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one has a molecular weight of 288.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one is sourced from PubChem (CID 69022253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).