3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione

C20H21NO5 — CID 76575291

IUPAC3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-14(22)20(15(2)23)18(12-21(24)25)17-10-6-7-11-19(17)26-13-16-8-4-3-5-9-16/h3-11,18,20H,12-13H2,1-2H3
InChIKeyTUGZNWDUIWQAMR-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.42
Rot. Bonds9

About 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione

3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione (PubChem CID 76575291) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
PubChem CID76575291
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-14(22)20(15(2)23)18(12-21(24)25)17-10-6-7-11-19(17)26-13-16-8-4-3-5-9-16/h3-11,18,20H,12-13H2,1-2H3
InChIKeyTUGZNWDUIWQAMR-UHFFFAOYSA-N
XLogP3.42
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
(4S)-4-phenyl-4-(2-phenylmethoxyphenyl)butan-2-one
CID 59906121
2-(2-phenylmethoxyphenyl)butane-1,3-diamine
CID 57280204
4-hydroxy-2-oxo-4-(2-phenylmethoxyphenyl)butanoic acid
CID 46843530
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione?
The IUPAC name of 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione (CID 76575291) is 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione?
The canonical SMILES for 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1OCc1ccccc1.
What is the InChIKey of 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione?
The InChIKey is TUGZNWDUIWQAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(22)20(15(2)23)18(12-21(24)25)17-10-6-7-11-19(17)26-13-16-8-4-3-5-9-16/h3-11,18,20H,12-13H2,1-2H3.
What are the key properties of 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione?
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione has a molecular weight of 355.39 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione is sourced from PubChem (CID 76575291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).