3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one

C16H15NO5 — CID 174612882

IUPAC3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one
SMILESCC(O)(C(=O)Cc1ccc(O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5/c1-16(20,13-4-2-3-5-14(13)17(21)22)15(19)10-11-6-8-12(18)9-7-11/h2-9,18,20H,10H2,1H3
InChIKeySHPREDVHDNQFPF-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.32
Rot. Bonds5

About 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one

3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one (PubChem CID 174612882) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one
PubChem CID174612882
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one
SMILESCC(O)(C(=O)Cc1ccc(O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5/c1-16(20,13-4-2-3-5-14(13)17(21)22)15(19)10-11-6-8-12(18)9-7-11/h2-9,18,20H,10H2,1H3
InChIKeySHPREDVHDNQFPF-UHFFFAOYSA-N
XLogP2.32
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
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-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
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CID 43425831
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one?
The IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one (CID 174612882) is 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one?
The canonical SMILES for 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one is CC(O)(C(=O)Cc1ccc(O)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one?
The InChIKey is SHPREDVHDNQFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-16(20,13-4-2-3-5-14(13)17(21)22)15(19)10-11-6-8-12(18)9-7-11/h2-9,18,20H,10H2,1H3.
What are the key properties of 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one?
3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one has a molecular weight of 301.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxyphenyl)-3-(2-nitrophenyl)butan-2-one is sourced from PubChem (CID 174612882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).