methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate

C19H17ClF3NO6S — CID 20554021

IUPACmethyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClF3NO6S/c1-11(18(25)28-2)31-8-7-29-17-10-13(4-5-15(17)24(26)27)30-16-6-3-12(9-14(16)20)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyKKTPNAWPRDDDHB-UHFFFAOYSA-N
MW479.86 g/mol
LogP5.73
Rot. Bonds9

About methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate

methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate (PubChem CID 20554021) has the molecular formula C19H17ClF3NO6S and a molecular weight of 479.86 g/mol. Its IUPAC name is methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
PubChem CID20554021
Molecular FormulaC19H17ClF3NO6S
Molecular Weight479.86 g/mol
Exact Mass479.04
IUPAC Namemethyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClF3NO6S/c1-11(18(25)28-2)31-8-7-29-17-10-13(4-5-15(17)24(26)27)30-16-6-3-12(9-14(16)20)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyKKTPNAWPRDDDHB-UHFFFAOYSA-N
XLogP5.73
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
CID 21281522
1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70404604
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
CID 22841528
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
CID 70381962
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate?
The IUPAC name of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate (CID 20554021) is methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate is COC(=O)C(C)SCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate?
The InChIKey is KKTPNAWPRDDDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO6S/c1-11(18(25)28-2)31-8-7-29-17-10-13(4-5-15(17)24(26)27)30-16-6-3-12(9-14(16)20)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate?
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate has a molecular weight of 479.86 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate is sourced from PubChem (CID 20554021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).