(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate

C15H11BrFNO5 — CID 8525774

IUPAC(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate
SMILESO=C(COc1ccc(F)cc1Br)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11BrFNO5/c16-13-7-11(17)3-6-14(13)22-9-15(19)23-8-10-1-4-12(5-2-10)18(20)21/h1-7H,8-9H2
InChIKeyDPNLKXARGKSWGG-UHFFFAOYSA-N
MW384.16 g/mol
LogP3.62
Rot. Bonds6

About (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate

(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 8525774) has the molecular formula C15H11BrFNO5 and a molecular weight of 384.16 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID8525774
Molecular FormulaC15H11BrFNO5
Molecular Weight384.16 g/mol
Exact Mass382.98
IUPAC Name(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate
SMILESO=C(COc1ccc(F)cc1Br)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11BrFNO5/c16-13-7-11(17)3-6-14(13)22-9-15(19)23-8-10-1-4-12(5-2-10)18(20)21/h1-7H,8-9H2
InChIKeyDPNLKXARGKSWGG-UHFFFAOYSA-N
XLogP3.62
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.16
LogP ≤ 53.62
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'}

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Related Compounds

(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 8807870
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
[5-fluoro-2-[(4-nitrophenyl)methoxy]phenyl]methanamine
CID 107694802
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
1-(2-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62031562
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
benzyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093474
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351399

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate (CID 8525774) is (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate is O=C(COc1ccc(F)cc1Br)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is DPNLKXARGKSWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO5/c16-13-7-11(17)3-6-14(13)22-9-15(19)23-8-10-1-4-12(5-2-10)18(20)21/h1-7H,8-9H2.
What are the key properties of (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate?
(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 384.16 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 8525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).