methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate

C16H13Br2FN2O5 — CID 57452909

IUPACmethyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H13Br2FN2O5/c1-25-16(22)12(19)6-8-4-10(17)15(11(18)5-8)26-9-2-3-13(20)14(7-9)21(23)24/h2-5,7,12H,6,20H2,1H3
InChIKeyLBKYMCVAEVBGIH-UHFFFAOYSA-N
MW492.10 g/mol
LogP4.55
Rot. Bonds6

About methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate

methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate (PubChem CID 57452909) has the molecular formula C16H13Br2FN2O5 and a molecular weight of 492.10 g/mol. Its IUPAC name is methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
PubChem CID57452909
Molecular FormulaC16H13Br2FN2O5
Molecular Weight492.10 g/mol
Exact Mass489.92
IUPAC Namemethyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H13Br2FN2O5/c1-25-16(22)12(19)6-8-4-10(17)15(11(18)5-8)26-9-2-3-13(20)14(7-9)21(23)24/h2-5,7,12H,6,20H2,1H3
InChIKeyLBKYMCVAEVBGIH-UHFFFAOYSA-N
XLogP4.55
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.10
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The IUPAC name of methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate (CID 57452909) is methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate is COC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The InChIKey is LBKYMCVAEVBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FN2O5/c1-25-16(22)12(19)6-8-4-10(17)15(11(18)5-8)26-9-2-3-13(20)14(7-9)21(23)24/h2-5,7,12H,6,20H2,1H3.
What are the key properties of methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate has a molecular weight of 492.10 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate is sourced from PubChem (CID 57452909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).