[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate

C20H18Cl2F4O3 — CID 141338322

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate
SMILESCC[C@@H](CC(=O)OCc1c(F)c(F)c(COC)c(F)c1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2F4O3/c1-3-10(11-4-5-14(21)15(22)6-11)7-16(27)29-9-13-19(25)17(23)12(8-28-2)18(24)20(13)26/h4-6,10H,3,7-9H2,1-2H3/t10-/m0/s1
InChIKeySOPXYNTYNPZYIF-JTQLQIEISA-N
MW453.26 g/mol
LogP6.32
Rot. Bonds8

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate (PubChem CID 141338322) has the molecular formula C20H18Cl2F4O3 and a molecular weight of 453.26 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate
PubChem CID141338322
Molecular FormulaC20H18Cl2F4O3
Molecular Weight453.26 g/mol
Exact Mass452.06
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate
SMILESCC[C@@H](CC(=O)OCc1c(F)c(F)c(COC)c(F)c1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2F4O3/c1-3-10(11-4-5-14(21)15(22)6-11)7-16(27)29-9-13-19(25)17(23)12(8-28-2)18(24)20(13)26/h4-6,10H,3,7-9H2,1-2H3/t10-/m0/s1
InChIKeySOPXYNTYNPZYIF-JTQLQIEISA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 56.32
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

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
CID 174257779
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
2-amino-1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]ethanol
CID 117339623
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 117408979
(3,4-dichlorophenyl)-(4-fluoro-3-methoxyphenyl)methanol
CID 81284055
2-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]-2-hydroxyacetic acid
CID 117374799
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
4-amino-3-(3,4-dichlorophenyl)-N,N-diethylbutanamide
CID 82139155
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
1,2-dichloro-4-heptan-3-ylbenzene
CID 175611327

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate (CID 141338322) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate is CC[C@@H](CC(=O)OCc1c(F)c(F)c(COC)c(F)c1F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate?
The InChIKey is SOPXYNTYNPZYIF-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18Cl2F4O3/c1-3-10(11-4-5-14(21)15(22)6-11)7-16(27)29-9-13-19(25)17(23)12(8-28-2)18(24)20(13)26/h4-6,10H,3,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate has a molecular weight of 453.26 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate is sourced from PubChem (CID 141338322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).