[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid

C22H28BNO7 — CID 18979388

IUPAC[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid
SMILESO=C(OCCCCCCCCCOc1ccccc1[N+](=O)[O-])c1cccc(B(O)O)c1
InChIInChI=1S/C22H28BNO7/c25-22(18-11-10-12-19(17-18)23(26)27)31-16-9-5-3-1-2-4-8-15-30-21-14-7-6-13-20(21)24(28)29/h6-7,10-14,17,26-27H,1-5,8-9,15-16H2
InChIKeyKBPRXWQZFUNGPZ-UHFFFAOYSA-N
MW429.28 g/mol
LogP3.24
Rot. Bonds14

About [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid

[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid (PubChem CID 18979388) has the molecular formula C22H28BNO7 and a molecular weight of 429.28 g/mol. Its IUPAC name is [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid
PubChem CID18979388
Molecular FormulaC22H28BNO7
Molecular Weight429.28 g/mol
Exact Mass429.20
IUPAC Name[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid
SMILESO=C(OCCCCCCCCCOc1ccccc1[N+](=O)[O-])c1cccc(B(O)O)c1
InChIInChI=1S/C22H28BNO7/c25-22(18-11-10-12-19(17-18)23(26)27)31-16-9-5-3-1-2-4-8-15-30-21-14-7-6-13-20(21)24(28)29/h6-7,10-14,17,26-27H,1-5,8-9,15-16H2
InChIKeyKBPRXWQZFUNGPZ-UHFFFAOYSA-N
XLogP3.24
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140

Frequently Asked Questions

What is the IUPAC name of [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid?
The IUPAC name of [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid (CID 18979388) is [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid?
The canonical SMILES for [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid is O=C(OCCCCCCCCCOc1ccccc1[N+](=O)[O-])c1cccc(B(O)O)c1.
What is the InChIKey of [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid?
The InChIKey is KBPRXWQZFUNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO7/c25-22(18-11-10-12-19(17-18)23(26)27)31-16-9-5-3-1-2-4-8-15-30-21-14-7-6-13-20(21)24(28)29/h6-7,10-14,17,26-27H,1-5,8-9,15-16H2.
What are the key properties of [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid?
[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid has a molecular weight of 429.28 g/mol, XLogP of 3.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 18979388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).