methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate

C17H15Cl3O2 — CID 125465921

IUPACmethyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl3O2/c1-22-17(21)14(13-9-7-12(18)10-16(13)20)8-6-11-4-2-3-5-15(11)19/h2-5,7,9-10,14H,6,8H2,1H3/t14-/m0/s1
InChIKeyIWUAQDZNIWZONQ-AWEZNQCLSA-N
MW357.66 g/mol
LogP5.54
Rot. Bonds5

About methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate

methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate (PubChem CID 125465921) has the molecular formula C17H15Cl3O2 and a molecular weight of 357.66 g/mol. Its IUPAC name is methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
PubChem CID125465921
Molecular FormulaC17H15Cl3O2
Molecular Weight357.66 g/mol
Exact Mass356.01
IUPAC Namemethyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
SMILESCOC(=O)[C@@H](CCc1ccccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl3O2/c1-22-17(21)14(13-9-7-12(18)10-16(13)20)8-6-11-4-2-3-5-15(11)19/h2-5,7,9-10,14H,6,8H2,1H3/t14-/m0/s1
InChIKeyIWUAQDZNIWZONQ-AWEZNQCLSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.66
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-2-(2,4-dichlorophenyl)-4-(4-fluorophenoxy)butanoate
CID 125465781
methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
CID 125465726
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
CID 23315409
methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate
CID 144861679
methyl (2R)-2-(2-bromophenyl)-3-(2,4-dichlorophenyl)propanoate
CID 125467743
methyl 2-(2,4-dichlorophenyl)-2-(2-fluoroanilino)acetate
CID 61001245
methyl 2-(2-chlorophenyl)-3-methoxypropanoate
CID 117244467
2-(2-chlorophenyl)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 13268038
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
methyl 2-[1-(2,4-dichlorophenyl)propylamino]propanoate
CID 60780834
4-amino-1-(2-chlorophenyl)pentan-3-ol
CID 83924263

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate?
The IUPAC name of methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate (CID 125465921) is methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate.
What is the SMILES notation for methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate?
The canonical SMILES for methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate is COC(=O)[C@@H](CCc1ccccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate?
The InChIKey is IWUAQDZNIWZONQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15Cl3O2/c1-22-17(21)14(13-9-7-12(18)10-16(13)20)8-6-11-4-2-3-5-15(11)19/h2-5,7,9-10,14H,6,8H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate?
methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate has a molecular weight of 357.66 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate is sourced from PubChem (CID 125465921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).