1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one

C26H23N3O4 — CID 159470931

IUPAC1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
SMILESO=C(Cc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H23N3O4/c30-22(16-21-5-1-3-7-25(21)29(31)32)15-20-11-9-19(10-12-20)13-14-33-26-8-4-2-6-23(26)24-17-27-18-28-24/h1-12,17-18H,13-16H2,(H,27,28)
InChIKeyLVUHUHQIUUOGEC-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.96
Rot. Bonds10

About 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one

1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one (PubChem CID 159470931) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
PubChem CID159470931
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
SMILESO=C(Cc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H23N3O4/c30-22(16-21-5-1-3-7-25(21)29(31)32)15-20-11-9-19(10-12-20)13-14-33-26-8-4-2-6-23(26)24-17-27-18-28-24/h1-12,17-18H,13-16H2,(H,27,28)
InChIKeyLVUHUHQIUUOGEC-UHFFFAOYSA-N
XLogP4.96
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-phenylpropane-2-thione
CID 159392368
5-[2-[2-[4-(benzylsulfonylmethyl)phenyl]ethoxy]phenyl]-1H-imidazole
CID 147036147
4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]-N-methylaniline
CID 143884976
4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid
CID 52934164
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]pyrrolidin-2-one
CID 70926091
5-[3-(2-nitrophenoxy)propyl]-1H-imidazole
CID 173130185
N-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]pyrimidin-2-amine
CID 67222889
2-[2-(1H-imidazol-5-yl)phenoxy]acetaldehyde
CID 143884984
N-[[4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]phenyl]methyl]acetamide
CID 58294111
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060
ethyl 4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]benzoate
CID 67207597
2-[2-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 107713105

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one (CID 159470931) is 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one is O=C(Cc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one?
The InChIKey is LVUHUHQIUUOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-22(16-21-5-1-3-7-25(21)29(31)32)15-20-11-9-19(10-12-20)13-14-33-26-8-4-2-6-23(26)24-17-27-18-28-24/h1-12,17-18H,13-16H2,(H,27,28).
What are the key properties of 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one?
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one has a molecular weight of 441.49 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one is sourced from PubChem (CID 159470931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).