methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate

C16H12Br2FNO5 — CID 57435285

IUPACmethyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C16H12Br2FNO5/c1-24-16(21)14(19)8-9-6-12(17)15(13(18)7-9)25-11-4-2-10(3-5-11)20(22)23/h2-7,14H,8H2,1H3
InChIKeyJSDIYFSUKXCJGU-UHFFFAOYSA-N
MW477.08 g/mol
LogP4.97
Rot. Bonds6

About methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate

methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate (PubChem CID 57435285) has the molecular formula C16H12Br2FNO5 and a molecular weight of 477.08 g/mol. Its IUPAC name is methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate
PubChem CID57435285
Molecular FormulaC16H12Br2FNO5
Molecular Weight477.08 g/mol
Exact Mass474.91
IUPAC Namemethyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C16H12Br2FNO5/c1-24-16(21)14(19)8-9-6-12(17)15(13(18)7-9)25-11-4-2-10(3-5-11)20(22)23/h2-7,14H,8H2,1H3
InChIKeyJSDIYFSUKXCJGU-UHFFFAOYSA-N
XLogP4.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.08
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate?
The IUPAC name of methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate (CID 57435285) is methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate is COC(=O)C(F)Cc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate?
The InChIKey is JSDIYFSUKXCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2FNO5/c1-24-16(21)14(19)8-9-6-12(17)15(13(18)7-9)25-11-4-2-10(3-5-11)20(22)23/h2-7,14H,8H2,1H3.
What are the key properties of methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate?
methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate has a molecular weight of 477.08 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]-2-fluoropropanoate is sourced from PubChem (CID 57435285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).