(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate

C17H16BrNO5 — CID 17188148

IUPAC(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
SMILESCC(C)c1cc(Br)ccc1OC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrNO5/c1-11(2)15-9-12(18)3-8-16(15)24-17(20)10-23-14-6-4-13(5-7-14)19(21)22/h3-9,11H,10H2,1-2H3
InChIKeyGTWLHVYOVANOKP-UHFFFAOYSA-N
MW394.22 g/mol
LogP4.47
Rot. Bonds6

About (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate

(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate (PubChem CID 17188148) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
PubChem CID17188148
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
SMILESCC(C)c1cc(Br)ccc1OC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrNO5/c1-11(2)15-9-12(18)3-8-16(15)24-17(20)10-23-14-6-4-13(5-7-14)19(21)22/h3-9,11H,10H2,1-2H3
InChIKeyGTWLHVYOVANOKP-UHFFFAOYSA-N
XLogP4.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 54.47
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-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
CID 8881641
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
CID 8881767
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 17189052
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate (CID 17188148) is (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate is CC(C)c1cc(Br)ccc1OC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
The InChIKey is GTWLHVYOVANOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-11(2)15-9-12(18)3-8-16(15)24-17(20)10-23-14-6-4-13(5-7-14)19(21)22/h3-9,11H,10H2,1-2H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate?
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate has a molecular weight of 394.22 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 17188148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).