2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid

C25H23NO7 — CID 57323002

IUPAC2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid
SMILESCCC(C)COc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H23NO7/c1-3-16(2)15-32-23-13-12-19(14-21(23)26(30)31)17-8-10-18(11-9-17)25(29)33-22-7-5-4-6-20(22)24(27)28/h4-14,16H,3,15H2,1-2H3,(H,27,28)
InChIKeyBMTFKPZWMXJMMA-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.60
Rot. Bonds9

About 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid

2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid (PubChem CID 57323002) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid
PubChem CID57323002
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid
SMILESCCC(C)COc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H23NO7/c1-3-16(2)15-32-23-13-12-19(14-21(23)26(30)31)17-8-10-18(11-9-17)25(29)33-22-7-5-4-6-20(22)24(27)28/h4-14,16H,3,15H2,1-2H3,(H,27,28)
InChIKeyBMTFKPZWMXJMMA-UHFFFAOYSA-N
XLogP5.60
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
CID 67203637
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
CID 54400125
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-(2-methylbutoxy)benzoyl chloride
CID 139627306
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid?
The IUPAC name of 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid (CID 57323002) is 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid?
The canonical SMILES for 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid is CCC(C)COc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid?
The InChIKey is BMTFKPZWMXJMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-3-16(2)15-32-23-13-12-19(14-21(23)26(30)31)17-8-10-18(11-9-17)25(29)33-22-7-5-4-6-20(22)24(27)28/h4-14,16H,3,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid?
2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid has a molecular weight of 449.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid is sourced from PubChem (CID 57323002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).