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

C16H12Br2FNO5 — CID 143574007

IUPACmethyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1F
InChIInChI=1S/C16H12Br2FNO5/c1-24-13(21)7-2-9-8-12(17)16(14(18)15(9)19)25-11-5-3-10(4-6-11)20(22)23/h3-6,8H,2,7H2,1H3
InChIKeyNJKYSJOIZRCOTD-UHFFFAOYSA-N
MW477.08 g/mol
LogP5.16
Rot. Bonds6

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

methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate (PubChem CID 143574007) has the molecular formula C16H12Br2FNO5 and a molecular weight of 477.08 g/mol. Its IUPAC name is methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate
PubChem CID143574007
Molecular FormulaC16H12Br2FNO5
Molecular Weight477.08 g/mol
Exact Mass474.91
IUPAC Namemethyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1F
InChIInChI=1S/C16H12Br2FNO5/c1-24-13(21)7-2-9-8-12(17)16(14(18)15(9)19)25-11-5-3-10(4-6-11)20(22)23/h3-6,8H,2,7H2,1H3
InChIKeyNJKYSJOIZRCOTD-UHFFFAOYSA-N
XLogP5.16
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.08
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate
CID 71425932
CID 89323408
CID 89323408
3,5-dibromo-4-(4-nitrophenoxy)phenol
CID 18448751
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate
CID 169315998
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate (CID 143574007) is methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate is COC(=O)CCc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1F.
What is the InChIKey of methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate?
The InChIKey is NJKYSJOIZRCOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2FNO5/c1-24-13(21)7-2-9-8-12(17)16(14(18)15(9)19)25-11-5-3-10(4-6-11)20(22)23/h3-6,8H,2,7H2,1H3.
What are the key properties of methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate?
methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate has a molecular weight of 477.08 g/mol, XLogP of 5.16, 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-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate is sourced from PubChem (CID 143574007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).