ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate

C18H14Cl3NO4S — CID 70548209

IUPACethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C=Cc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl3NO4S/c1-2-26-18(23)10-27-17-7-11(4-6-16(17)22(24)25)3-5-13-14(20)8-12(19)9-15(13)21/h3-9H,2,10H2,1H3
InChIKeyUYEZJCRZCKHWPA-UHFFFAOYSA-N
MW446.74 g/mol
LogP6.38
Rot. Bonds7

About ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate

ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate (PubChem CID 70548209) has the molecular formula C18H14Cl3NO4S and a molecular weight of 446.74 g/mol. Its IUPAC name is ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate
PubChem CID70548209
Molecular FormulaC18H14Cl3NO4S
Molecular Weight446.74 g/mol
Exact Mass444.97
IUPAC Nameethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C=Cc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl3NO4S/c1-2-26-18(23)10-27-17-7-11(4-6-16(17)22(24)25)3-5-13-14(20)8-12(19)9-15(13)21/h3-9H,2,10H2,1H3
InChIKeyUYEZJCRZCKHWPA-UHFFFAOYSA-N
XLogP6.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
CID 54064790
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 121429504
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate (CID 70548209) is ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate is CCOC(=O)CSc1cc(C=Cc2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate?
The InChIKey is UYEZJCRZCKHWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO4S/c1-2-26-18(23)10-27-17-7-11(4-6-16(17)22(24)25)3-5-13-14(20)8-12(19)9-15(13)21/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate?
ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate has a molecular weight of 446.74 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate is sourced from PubChem (CID 70548209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).