ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate

C18H18ClF2NO3S — CID 142633124

IUPACethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(SCCNc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C18H18ClF2NO3S/c1-2-24-17(23)11-25-18-15(20)9-14(10-16(18)21)26-8-7-22-13-5-3-12(19)4-6-13/h3-6,9-10,22H,2,7-8,11H2,1H3
InChIKeyRXNAVNBAOCWIFV-UHFFFAOYSA-N
MW401.86 g/mol
LogP4.76
Rot. Bonds9

About ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate

ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate (PubChem CID 142633124) has the molecular formula C18H18ClF2NO3S and a molecular weight of 401.86 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate
PubChem CID142633124
Molecular FormulaC18H18ClF2NO3S
Molecular Weight401.86 g/mol
Exact Mass401.07
IUPAC Nameethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate
SMILESCCOC(=O)COc1c(F)cc(SCCNc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C18H18ClF2NO3S/c1-2-24-17(23)11-25-18-15(20)9-14(10-16(18)21)26-8-7-22-13-5-3-12(19)4-6-13/h3-6,9-10,22H,2,7-8,11H2,1H3
InChIKeyRXNAVNBAOCWIFV-UHFFFAOYSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate with MolForge

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Related Compounds

2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
4-chloro-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 63517735
ethyl 2-[2,6-dibromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126206847
2-[2,6-difluoro-4-[2-(phenylsulfanylamino)ethylsulfanyl]phenoxy]acetamide
CID 145228359
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
ethyl N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]carbamate
CID 112984125
ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
CID 107575606
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate (CID 142633124) is ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate is CCOC(=O)COc1c(F)cc(SCCNc2ccc(Cl)cc2)cc1F.
What is the InChIKey of ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
The InChIKey is RXNAVNBAOCWIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2NO3S/c1-2-24-17(23)11-25-18-15(20)9-14(10-16(18)21)26-8-7-22-13-5-3-12(19)4-6-13/h3-6,9-10,22H,2,7-8,11H2,1H3.
What are the key properties of ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate?
ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate has a molecular weight of 401.86 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4-chloroanilino)ethylsulfanyl]-2,6-difluorophenoxy]acetate is sourced from PubChem (CID 142633124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).