[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

C16H10Cl4O3 — CID 7170397

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESC[C@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl4O3/c1-8(15(21)9-2-4-10(17)5-3-9)23-16(22)13-11(18)6-7-12(19)14(13)20/h2-8H,1H3/t8-/m0/s1
InChIKeyQVPAIANKRRNJPR-QMMMGPOBSA-N
MW392.07 g/mol
LogP5.73
Rot. Bonds4

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (PubChem CID 7170397) has the molecular formula C16H10Cl4O3 and a molecular weight of 392.07 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
PubChem CID7170397
Molecular FormulaC16H10Cl4O3
Molecular Weight392.07 g/mol
Exact Mass389.94
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESC[C@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl4O3/c1-8(15(21)9-2-4-10(17)5-3-9)23-16(22)13-11(18)6-7-12(19)14(13)20/h2-8H,1H3/t8-/m0/s1
InChIKeyQVPAIANKRRNJPR-QMMMGPOBSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.07
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723640
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833900
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2100431
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170432
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419213

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (CID 7170397) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is C[C@H](OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The InChIKey is QVPAIANKRRNJPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H10Cl4O3/c1-8(15(21)9-2-4-10(17)5-3-9)23-16(22)13-11(18)6-7-12(19)14(13)20/h2-8H,1H3/t8-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate has a molecular weight of 392.07 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 7170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).