[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate

C17H14Cl2O4 — CID 7724269

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2O4/c1-10(16(20)11-3-5-15(22-2)6-4-11)23-17(21)12-7-13(18)9-14(19)8-12/h3-10H,1-2H3/t10-/m0/s1
InChIKeyPJVUXUVYEFYKHD-JTQLQIEISA-N
MW353.20 g/mol
LogP4.43
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate (PubChem CID 7724269) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
PubChem CID7724269
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2O4/c1-10(16(20)11-3-5-15(22-2)6-4-11)23-17(21)12-7-13(18)9-14(19)8-12/h3-10H,1-2H3/t10-/m0/s1
InChIKeyPJVUXUVYEFYKHD-JTQLQIEISA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl] 3,5-dichlorobenzoate
CID 14895430
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
CID 168652091

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate (CID 7724269) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
The InChIKey is PJVUXUVYEFYKHD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2O4/c1-10(16(20)11-3-5-15(22-2)6-4-11)23-17(21)12-7-13(18)9-14(19)8-12/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate has a molecular weight of 353.20 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate is sourced from PubChem (CID 7724269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).