(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate

C18H19NO5 — CID 5118390

IUPAC(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO5/c1-3-13(2)14-4-8-17(9-5-14)24-18(20)12-23-16-10-6-15(7-11-16)19(21)22/h4-11,13H,3,12H2,1-2H3
InChIKeyLGRHSWGXZUURQH-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.09
Rot. Bonds7

About (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate

(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate (PubChem CID 5118390) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
PubChem CID5118390
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19NO5/c1-3-13(2)14-4-8-17(9-5-14)24-18(20)12-23-16-10-6-15(7-11-16)19(21)22/h4-11,13H,3,12H2,1-2H3
InChIKeyLGRHSWGXZUURQH-UHFFFAOYSA-N
XLogP4.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.09
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

2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7769987
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
The IUPAC name of (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate (CID 5118390) is (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate is CCC(C)c1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
The InChIKey is LGRHSWGXZUURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-13(2)14-4-8-17(9-5-14)24-18(20)12-23-16-10-6-15(7-11-16)19(21)22/h4-11,13H,3,12H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate has a molecular weight of 329.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 5118390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).