(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate

C22H17Cl3O2 — CID 2784853

IUPAC(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H17Cl3O2/c23-18-13-19(24)21(20(25)14-18)27-22(26)17(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2
InChIKeyDZMVJFLWECXAHU-UHFFFAOYSA-N
MW419.74 g/mol
LogP6.65
Rot. Bonds6

About (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate

(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate (PubChem CID 2784853) has the molecular formula C22H17Cl3O2 and a molecular weight of 419.74 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate
PubChem CID2784853
Molecular FormulaC22H17Cl3O2
Molecular Weight419.74 g/mol
Exact Mass418.03
IUPAC Name(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H17Cl3O2/c23-18-13-19(24)21(20(25)14-18)27-22(26)17(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2
InChIKeyDZMVJFLWECXAHU-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
2-benzyl-3-(2-chlorophenoxy)propanoic acid
CID 117241638
2-phenyl-1-(2,4,6-trichlorophenyl)ethanone
CID 105349057
(2,4,6-trichlorophenyl) 2-hydroxybenzoate
CID 23297410
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
1-(3,5-dichloro-2-phenylmethoxyphenyl)propan-2-amine
CID 60907532
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91703008
(2,3,4,5,6-pentafluorophenyl) (2S)-2-amino-3-phenylpropanoate
CID 87471483

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate (CID 2784853) is (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate?
The InChIKey is DZMVJFLWECXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3O2/c23-18-13-19(24)21(20(25)14-18)27-22(26)17(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2.
What are the key properties of (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate?
(2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate has a molecular weight of 419.74 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-benzyl-3-phenylpropanoate is sourced from PubChem (CID 2784853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).