[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate

C19H13NO5 — CID 22922925

IUPAC[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C19H13NO5/c21-18-11-8-15(12-17(18)20(23)24)13-6-9-16(10-7-13)25-19(22)14-4-2-1-3-5-14/h1-12,21H
InChIKeyROPNMZIOMVBLTO-UHFFFAOYSA-N
MW335.32 g/mol
LogP4.19
Rot. Bonds4

About [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate

[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate (PubChem CID 22922925) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate
PubChem CID22922925
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C19H13NO5/c21-18-11-8-15(12-17(18)20(23)24)13-6-9-16(10-7-13)25-19(22)14-4-2-1-3-5-14/h1-12,21H
InChIKeyROPNMZIOMVBLTO-UHFFFAOYSA-N
XLogP4.19
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 54.19
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-phenylphenol
CID 13447
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
ethane;2-nitro-4-phenylphenol
CID 142062484
[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
CID 67203637
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
1-[3-(4-hydroxy-3-nitrophenyl)phenyl]ethanone
CID 53221641
guanidine;(4-nitrophenyl) benzoate
CID 68771606
2-nitro-4-phenoxyphenol
CID 10775849
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
4-(4-hydroxy-3-nitrophenyl)benzaldehyde
CID 53221610
6-(4-hydroxy-3-nitrophenyl)naphthalen-2-ol
CID 71089393

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate?
The IUPAC name of [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate (CID 22922925) is [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate.
What is the SMILES notation for [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate?
The canonical SMILES for [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate is O=C(Oc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate?
The InChIKey is ROPNMZIOMVBLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5/c21-18-11-8-15(12-17(18)20(23)24)13-6-9-16(10-7-13)25-19(22)14-4-2-1-3-5-14/h1-12,21H.
What are the key properties of [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate?
[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate has a molecular weight of 335.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate is sourced from PubChem (CID 22922925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).