(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate

C18H18BrNO5 — CID 19205812

IUPAC(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1Br
InChIInChI=1S/C18H18BrNO5/c1-11(2)15-9-16(19)12(3)8-17(15)24-10-18(21)25-14-6-4-13(5-7-14)20(22)23/h4-9,11H,10H2,1-3H3
InChIKeyFBBHJYVDYGBGLH-UHFFFAOYSA-N
MW408.25 g/mol
LogP4.77
Rot. Bonds6

About (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate

(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 19205812) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID19205812
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1Br
InChIInChI=1S/C18H18BrNO5/c1-11(2)15-9-16(19)12(3)8-17(15)24-10-18(21)25-14-6-4-13(5-7-14)20(22)23/h4-9,11H,10H2,1-3H3
InChIKeyFBBHJYVDYGBGLH-UHFFFAOYSA-N
XLogP4.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 54.77
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

methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 19205825
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 3280750
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7926068
(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205830
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4213554
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate (CID 19205812) is (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1Br.
What is the InChIKey of (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is FBBHJYVDYGBGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-11(2)15-9-16(19)12(3)8-17(15)24-10-18(21)25-14-6-4-13(5-7-14)20(22)23/h4-9,11H,10H2,1-3H3.
What are the key properties of (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate?
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 408.25 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19205812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).