methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate

C18H17Cl2FO3 — CID 125465726

IUPACmethyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
SMILESCOC(=O)[C@@H](CCCOc1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2FO3/c1-23-18(22)16(15-9-4-12(19)11-17(15)20)3-2-10-24-14-7-5-13(21)6-8-14/h4-9,11,16H,2-3,10H2,1H3/t16-/m0/s1
InChIKeyNQCWRMXRQOQAOM-INIZCTEOSA-N
MW371.24 g/mol
LogP5.25
Rot. Bonds7

About methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate

methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate (PubChem CID 125465726) has the molecular formula C18H17Cl2FO3 and a molecular weight of 371.24 g/mol. Its IUPAC name is methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
PubChem CID125465726
Molecular FormulaC18H17Cl2FO3
Molecular Weight371.24 g/mol
Exact Mass370.05
IUPAC Namemethyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
SMILESCOC(=O)[C@@H](CCCOc1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2FO3/c1-23-18(22)16(15-9-4-12(19)11-17(15)20)3-2-10-24-14-7-5-13(21)6-8-14/h4-9,11,16H,2-3,10H2,1H3/t16-/m0/s1
InChIKeyNQCWRMXRQOQAOM-INIZCTEOSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(2,4-dichlorophenyl)-4-(4-fluorophenoxy)butanoate
CID 125465781
methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
CID 23315409
methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
CID 125465921
methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
CID 67067425
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
1-(2,4-dichlorophenyl)-4-phenoxybutan-1-amine
CID 84752996
N-(5-chloro-2-fluorophenyl)-4-(4-fluorophenoxy)butanamide
CID 46535270
methyl 3-(4-chlorophenoxy)-2-(3-fluorophenyl)propanoate
CID 117243472
2-(2,4-dichlorophenyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 55431133
methyl 3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoate
CID 117244434
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
butyl 3-amino-3-(2,4-dichlorophenyl)propanoate
CID 23109963

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate?
The IUPAC name of methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate (CID 125465726) is methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate.
What is the SMILES notation for methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate?
The canonical SMILES for methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate is COC(=O)[C@@H](CCCOc1ccc(F)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate?
The InChIKey is NQCWRMXRQOQAOM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17Cl2FO3/c1-23-18(22)16(15-9-4-12(19)11-17(15)20)3-2-10-24-14-7-5-13(21)6-8-14/h4-9,11,16H,2-3,10H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate?
methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate has a molecular weight of 371.24 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate is sourced from PubChem (CID 125465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).