2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate

C20H21Cl3O4 — CID 175878398

IUPAC2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate
SMILESCC(=O)OCCc1ccccc1.O=C(O)C(Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3O2.C10H12O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7;1-9(11)12-8-7-10-5-3-2-4-6-10/h1-5,8H,6H2,(H,14,15);2-6H,7-8H2,1H3
InChIKeyJEKJYSOGJNPTRH-UHFFFAOYSA-N
MW431.74 g/mol
LogP5.09
Rot. Bonds6

About 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate

2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate (PubChem CID 175878398) has the molecular formula C20H21Cl3O4 and a molecular weight of 431.74 g/mol. Its IUPAC name is 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate.

Molecular Properties

Compound Name2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate
PubChem CID175878398
Molecular FormulaC20H21Cl3O4
Molecular Weight431.74 g/mol
Exact Mass430.05
IUPAC Name2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate
SMILESCC(=O)OCCc1ccccc1.O=C(O)C(Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3O2.C10H12O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7;1-9(11)12-8-7-10-5-3-2-4-6-10/h1-5,8H,6H2,(H,14,15);2-6H,7-8H2,1H3
InChIKeyJEKJYSOGJNPTRH-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3-hydroxy-3-methyl-5-phenylpentyl) acetate
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2-azulen-6-ylethyl acetate
CID 593065
2-phenylethyl 2,3,3-trimethylbutanoate
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CID 174875943
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate?
The IUPAC name of 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate (CID 175878398) is 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate.
What is the SMILES notation for 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate?
The canonical SMILES for 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate is CC(=O)OCCc1ccccc1.O=C(O)C(Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate?
The InChIKey is JEKJYSOGJNPTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2.C10H12O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7;1-9(11)12-8-7-10-5-3-2-4-6-10/h1-5,8H,6H2,(H,14,15);2-6H,7-8H2,1H3.
What are the key properties of 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate?
2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate has a molecular weight of 431.74 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3,3-trichloropropanoic acid;2-phenylethyl acetate is sourced from PubChem (CID 175878398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).