4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid

C17H16N2O8 — CID 3836240

IUPAC4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O8/c1-17(7-6-16(22)23,10-2-4-14(20)12(8-10)18(24)25)11-3-5-15(21)13(9-11)19(26)27/h2-5,8-9,20-21H,6-7H2,1H3,(H,22,23)
InChIKeyVGRYMKZWQBZCPX-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.09
Rot. Bonds7

About 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid

4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid (PubChem CID 3836240) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid.

Molecular Properties

Compound Name4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid
PubChem CID3836240
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O8/c1-17(7-6-16(22)23,10-2-4-14(20)12(8-10)18(24)25)11-3-5-15(21)13(9-11)19(26)27/h2-5,8-9,20-21H,6-7H2,1H3,(H,22,23)
InChIKeyVGRYMKZWQBZCPX-UHFFFAOYSA-N
XLogP3.09
TPSA164.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.09
H-Bond Donors ≤ 53
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'}

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Related Compounds

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CID 65124
3-Nitro-DL-tyrosine
CID 235719
3-nitro-L-tyrosine zwitterion
CID 51671208
4-Hydroxy-3-nitrophenylacetic acid
CID 447364
3-Nitro(1,1'-biphenyl)-4-ol
CID 13447
Phenol, 4-(1,1-dimethylethyl)-2-nitro-
CID 18661
3,3'-Dinitrobisphenol A
CID 219958
4-(1-Methylpropyl)-2-nitrophenol
CID 19085
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-[2-(2-nitrophenyl)diazenyl]-, methyl ester
CID 135675018
4-Hydroxy-3,5-dinitrobiphenyl
CID 20043
4-[2-(4-Hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol
CID 633803
3-(4-Hydroxy-3,5-dinitrophenyl)propanoic acid
CID 289352

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid?
The IUPAC name of 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid (CID 3836240) is 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid.
What is the SMILES notation for 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid?
The canonical SMILES for 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid is CC(CCC(=O)O)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid?
The InChIKey is VGRYMKZWQBZCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-17(7-6-16(22)23,10-2-4-14(20)12(8-10)18(24)25)11-3-5-15(21)13(9-11)19(26)27/h2-5,8-9,20-21H,6-7H2,1H3,(H,22,23).
What are the key properties of 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid?
4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid has a molecular weight of 376.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-hydroxy-3-nitrophenyl)pentanoic acid is sourced from PubChem (CID 3836240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).