[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate

C25H25NO5 — CID 67203637

IUPAC[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
SMILESCC(C)(C)CCOc1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25NO5/c1-25(2,3)15-16-30-23-14-11-20(17-22(23)26(28)29)18-9-12-21(13-10-18)31-24(27)19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3
InChIKeyZFMGTOVDFQBNQL-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.30
Rot. Bonds7

About [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate

[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate (PubChem CID 67203637) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
PubChem CID67203637
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
SMILESCC(C)(C)CCOc1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25NO5/c1-25(2,3)15-16-30-23-14-11-20(17-22(23)26(28)29)18-9-12-21(13-10-18)31-24(27)19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3
InChIKeyZFMGTOVDFQBNQL-UHFFFAOYSA-N
XLogP6.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.30
H-Bond Donors ≤ 50
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

4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
[4-(4-hydroxy-3-nitrophenyl)phenyl] benzoate
CID 22922925
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
CID 58240518
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid
CID 57323002
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
CID 54400125
9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
CID 54314434

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate?
The IUPAC name of [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate (CID 67203637) is [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate.
What is the SMILES notation for [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate?
The canonical SMILES for [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate is CC(C)(C)CCOc1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate?
The InChIKey is ZFMGTOVDFQBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-25(2,3)15-16-30-23-14-11-20(17-22(23)26(28)29)18-9-12-21(13-10-18)31-24(27)19-7-5-4-6-8-19/h4-14,17H,15-16H2,1-3H3.
What are the key properties of [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate?
[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate has a molecular weight of 419.48 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate is sourced from PubChem (CID 67203637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).