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

C17H15Br2NO5 — CID 71425932

IUPACmethyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate
SMILESCOC(=O)CCCc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C17H15Br2NO5/c1-24-16(21)4-2-3-11-9-14(18)17(15(19)10-11)25-13-7-5-12(6-8-13)20(22)23/h5-10H,2-4H2,1H3
InChIKeyPRNDTETYOVZBKX-UHFFFAOYSA-N
MW473.12 g/mol
LogP5.41
Rot. Bonds7

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

methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate (PubChem CID 71425932) has the molecular formula C17H15Br2NO5 and a molecular weight of 473.12 g/mol. Its IUPAC name is methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate
PubChem CID71425932
Molecular FormulaC17H15Br2NO5
Molecular Weight473.12 g/mol
Exact Mass470.93
IUPAC Namemethyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate
SMILESCOC(=O)CCCc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C17H15Br2NO5/c1-24-16(21)4-2-3-11-9-14(18)17(15(19)10-11)25-13-7-5-12(6-8-13)20(22)23/h5-10H,2-4H2,1H3
InChIKeyPRNDTETYOVZBKX-UHFFFAOYSA-N
XLogP5.41
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.12
LogP ≤ 55.41
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

methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate
CID 143574007
CID 89323408
CID 89323408
3,5-dibromo-4-(4-nitrophenoxy)phenol
CID 18448751
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate?
The IUPAC name of methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate (CID 71425932) is methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate.
What is the SMILES notation for methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate?
The canonical SMILES for methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate is COC(=O)CCCc1cc(Br)c(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate?
The InChIKey is PRNDTETYOVZBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO5/c1-24-16(21)4-2-3-11-9-14(18)17(15(19)10-11)25-13-7-5-12(6-8-13)20(22)23/h5-10H,2-4H2,1H3.
What are the key properties of methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate?
methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate has a molecular weight of 473.12 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate is sourced from PubChem (CID 71425932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).