(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate

C24H18Br2N2O4 — CID 23961766

IUPAC(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate
SMILESCc1ccc(C(=O)N(C)c2ccc(OCC(=O)Oc3c(Br)cc(C#N)cc3Br)cc2)cc1
InChIInChI=1S/C24H18Br2N2O4/c1-15-3-5-17(6-4-15)24(30)28(2)18-7-9-19(10-8-18)31-14-22(29)32-23-20(25)11-16(13-27)12-21(23)26/h3-12H,14H2,1-2H3
InChIKeyUCHGSPRTRXWFIL-UHFFFAOYSA-N
MW558.23 g/mol
LogP5.65
Rot. Bonds6

About (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate

(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate (PubChem CID 23961766) has the molecular formula C24H18Br2N2O4 and a molecular weight of 558.23 g/mol. Its IUPAC name is (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate
PubChem CID23961766
Molecular FormulaC24H18Br2N2O4
Molecular Weight558.23 g/mol
Exact Mass555.96
IUPAC Name(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate
SMILESCc1ccc(C(=O)N(C)c2ccc(OCC(=O)Oc3c(Br)cc(C#N)cc3Br)cc2)cc1
InChIInChI=1S/C24H18Br2N2O4/c1-15-3-5-17(6-4-15)24(30)28(2)18-7-9-19(10-8-18)31-14-22(29)32-23-20(25)11-16(13-27)12-21(23)26/h3-12H,14H2,1-2H3
InChIKeyUCHGSPRTRXWFIL-UHFFFAOYSA-N
XLogP5.65
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.23
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromophenoxy)acetate
CID 4247718
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
N,4-dimethyl-N-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]benzamide
CID 23905666
4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
CID 115772398
4-bromo-N,3-dimethyl-N-(4-methylphenyl)benzamide
CID 112705888
4-[4-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]-3-oxobutyl]benzoate
CID 165007461
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
CID 59908009
N-[4-[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethoxy]phenyl]-N,4-dimethylbenzamide
CID 39967087
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-chlorophenyl)acetate
CID 33186337
6-bromo-N-(4-cyanophenyl)-N-methylpyridine-3-carboxamide
CID 66463352

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate?
The IUPAC name of (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate (CID 23961766) is (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate.
What is the SMILES notation for (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate?
The canonical SMILES for (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate is Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)Oc3c(Br)cc(C#N)cc3Br)cc2)cc1.
What is the InChIKey of (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate?
The InChIKey is UCHGSPRTRXWFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2O4/c1-15-3-5-17(6-4-15)24(30)28(2)18-7-9-19(10-8-18)31-14-22(29)32-23-20(25)11-16(13-27)12-21(23)26/h3-12H,14H2,1-2H3.
What are the key properties of (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate?
(2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate has a molecular weight of 558.23 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-cyanophenyl) 2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetate is sourced from PubChem (CID 23961766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).