[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate

C24H21Cl2NO4 — CID 7034493

IUPAC[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1cc(C)c(OC(=O)COc2ccc(Cl)cc2Cl)c(CNC(=O)c2ccccc2)c1
InChIInChI=1S/C24H21Cl2NO4/c1-15-10-16(2)23(18(11-15)13-27-24(29)17-6-4-3-5-7-17)31-22(28)14-30-21-9-8-19(25)12-20(21)26/h3-12H,13-14H2,1-2H3,(H,27,29)
InChIKeyJTQHHEOZVKNKLK-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.52
Rot. Bonds7

About [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate

[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 7034493) has the molecular formula C24H21Cl2NO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID7034493
Molecular FormulaC24H21Cl2NO4
Molecular Weight458.34 g/mol
Exact Mass457.08
IUPAC Name[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1cc(C)c(OC(=O)COc2ccc(Cl)cc2Cl)c(CNC(=O)c2ccccc2)c1
InChIInChI=1S/C24H21Cl2NO4/c1-15-10-16(2)23(18(11-15)13-27-24(29)17-6-4-3-5-7-17)31-22(28)14-30-21-9-8-19(25)12-20(21)26/h3-12H,13-14H2,1-2H3,(H,27,29)
InChIKeyJTQHHEOZVKNKLK-UHFFFAOYSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 7927947
(2-formylnaphthalen-1-yl) 2-(2,4-dichlorophenoxy)acetate
CID 23010873
N-[[4-methyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]benzamide
CID 58653930
1-[(2,4-dichlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108881154
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19179674
N-[[5-(benzamidomethyl)-2,4-dimethylphenyl]methyl]benzamide
CID 154149793
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764705
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
N-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 3293473

Frequently Asked Questions

What is the IUPAC name of [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate (CID 7034493) is [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate is Cc1cc(C)c(OC(=O)COc2ccc(Cl)cc2Cl)c(CNC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is JTQHHEOZVKNKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO4/c1-15-10-16(2)23(18(11-15)13-27-24(29)17-6-4-3-5-7-17)31-22(28)14-30-21-9-8-19(25)12-20(21)26/h3-12H,13-14H2,1-2H3,(H,27,29).
What are the key properties of [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate?
[2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 458.34 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzamidomethyl)-4,6-dimethylphenyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 7034493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).