(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C20H14BrNO5 — CID 23012567

IUPAC(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14BrNO5/c21-18-12-15(14-4-2-1-3-5-14)6-11-19(18)26-13-20(23)27-17-9-7-16(8-10-17)22(24)25/h1-12H,13H2
InChIKeyDNMSVMFYJGXDBR-UHFFFAOYSA-N
MW428.24 g/mol
LogP5.01
Rot. Bonds6

About (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012567) has the molecular formula C20H14BrNO5 and a molecular weight of 428.24 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012567
Molecular FormulaC20H14BrNO5
Molecular Weight428.24 g/mol
Exact Mass427.01
IUPAC Name(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14BrNO5/c21-18-12-15(14-4-2-1-3-5-14)6-11-19(18)26-13-20(23)27-17-9-7-16(8-10-17)22(24)25/h1-12H,13H2
InChIKeyDNMSVMFYJGXDBR-UHFFFAOYSA-N
XLogP5.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.24
LogP ≤ 55.01
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-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
N'-[2-(2-bromo-4-phenylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4960799
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4213554
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012567) is (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate is O=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is DNMSVMFYJGXDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO5/c21-18-12-15(14-4-2-1-3-5-14)6-11-19(18)26-13-20(23)27-17-9-7-16(8-10-17)22(24)25/h1-12H,13H2.
What are the key properties of (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 428.24 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).