(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate

C15H8Br3NO3 — CID 4247718

IUPAC(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate
SMILESN#Cc1cc(Br)c(OC(=O)COc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C15H8Br3NO3/c16-10-1-3-11(4-2-10)21-8-14(20)22-15-12(17)5-9(7-19)6-13(15)18/h1-6H,8H2
InChIKeyLGRGNQRXXYANDJ-UHFFFAOYSA-N
MW489.95 g/mol
LogP4.83
Rot. Bonds4

About (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate

(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate (PubChem CID 4247718) has the molecular formula C15H8Br3NO3 and a molecular weight of 489.95 g/mol. Its IUPAC name is (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate
PubChem CID4247718
Molecular FormulaC15H8Br3NO3
Molecular Weight489.95 g/mol
Exact Mass486.81
IUPAC Name(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate
SMILESN#Cc1cc(Br)c(OC(=O)COc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C15H8Br3NO3/c16-10-1-3-11(4-2-10)21-8-14(20)22-15-12(17)5-9(7-19)6-13(15)18/h1-6H,8H2
InChIKeyLGRGNQRXXYANDJ-UHFFFAOYSA-N
XLogP4.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate
CID 23961766
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
(4-bromophenyl)-[4-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]phenyl]-phenylsulfanium
CID 146947854
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate?
The IUPAC name of (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate (CID 4247718) is (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate.
What is the SMILES notation for (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate?
The canonical SMILES for (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate is N#Cc1cc(Br)c(OC(=O)COc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate?
The InChIKey is LGRGNQRXXYANDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br3NO3/c16-10-1-3-11(4-2-10)21-8-14(20)22-15-12(17)5-9(7-19)6-13(15)18/h1-6H,8H2.
What are the key properties of (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate?
(2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate has a molecular weight of 489.95 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-cyanophenyl) 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 4247718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).