[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate

C17H15NO7 — CID 4088365

IUPAC[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(O)cc(O)c1C(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO7/c1-10(19)25-16-9-13(20)8-15(22)17(16)14(21)7-4-11-2-5-12(6-3-11)18(23)24/h2-3,5-6,8-9,20,22H,4,7H2,1H3
InChIKeyPUAVLYKEJPNJQE-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.75
Rot. Bonds6

About [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate

[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate (PubChem CID 4088365) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate.

Molecular Properties

Compound Name[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate
PubChem CID4088365
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(O)cc(O)c1C(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO7/c1-10(19)25-16-9-13(20)8-15(22)17(16)14(21)7-4-11-2-5-12(6-3-11)18(23)24/h2-3,5-6,8-9,20,22H,4,7H2,1H3
InChIKeyPUAVLYKEJPNJQE-UHFFFAOYSA-N
XLogP2.75
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Acenocoumarol
CID 54676537
(R)-Acenocoumarol
CID 54699177
1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenyl)ethan-1-one
CID 289658
5,7-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 12241083
2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
CID 2837573
4'-Nitro-5-hydroxyflavone
CID 11098040
1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 886419
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
CID 728401
4-(4-Nitrophenoxy)benzoic acid
CID 292066
7-Hydroxy-4'-nitroisoflavone
CID 7454026
(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 940606

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate?
The IUPAC name of [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate (CID 4088365) is [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate.
What is the SMILES notation for [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate?
The canonical SMILES for [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate is CC(=O)Oc1cc(O)cc(O)c1C(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate?
The InChIKey is PUAVLYKEJPNJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-10(19)25-16-9-13(20)8-15(22)17(16)14(21)7-4-11-2-5-12(6-3-11)18(23)24/h2-3,5-6,8-9,20,22H,4,7H2,1H3.
What are the key properties of [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate?
[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate has a molecular weight of 345.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate is sourced from PubChem (CID 4088365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).