(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate

C16H12Cl3NO3 — CID 46819914

IUPAC(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H12Cl3NO3/c1-9(21)20-8-10-2-4-11(5-3-10)16(22)23-15-13(18)6-12(17)7-14(15)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyKLXWBHAAEUVUSH-UHFFFAOYSA-N
MW372.64 g/mol
LogP4.50
Rot. Bonds4

About (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate

(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate (PubChem CID 46819914) has the molecular formula C16H12Cl3NO3 and a molecular weight of 372.64 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
PubChem CID46819914
Molecular FormulaC16H12Cl3NO3
Molecular Weight372.64 g/mol
Exact Mass370.99
IUPAC Name(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H12Cl3NO3/c1-9(21)20-8-10-2-4-11(5-3-10)16(22)23-15-13(18)6-12(17)7-14(15)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyKLXWBHAAEUVUSH-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trichlorophenyl) 4-butylbenzoate
CID 91723724
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
4-(acetamidomethyl)benzoyl chloride
CID 13131539
N-[(3,5-dichlorophenyl)methyl]acetamide
CID 18425630
(3,5-dimethylphenyl)methyl 4-(acetamidomethyl)benzoate
CID 18195643
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
4-(acetamidomethyl)benzoate
CID 4573914
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
4-(acetamidomethyl)-N-(3,4-dichlorophenyl)benzamide
CID 18194972
ethane;N-[(4-ethylphenyl)methyl]acetamide
CID 143474952
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate (CID 46819914) is (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate?
The InChIKey is KLXWBHAAEUVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO3/c1-9(21)20-8-10-2-4-11(5-3-10)16(22)23-15-13(18)6-12(17)7-14(15)19/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate?
(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate has a molecular weight of 372.64 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 46819914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).