ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate

C32H26Br2F6N2O6S2 — CID 154653342

IUPACethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
SMILESCCOC(=O)CN(Sc1ccc(Br)cc1OC(F)(F)F)c1ccc(N(CC(=O)OCC)Sc2ccc(Br)cc2OC(F)(F)F)c2ccccc12
InChIInChI=1S/C32H26Br2F6N2O6S2/c1-3-45-29(43)17-41(49-27-13-9-19(33)15-25(27)47-31(35,36)37)23-11-12-24(22-8-6-5-7-21(22)23)42(18-30(44)46-4-2)50-28-14-10-20(34)16-26(28)48-32(38,39)40/h5-16H,3-4,17-18H2,1-2H3
InChIKeyMUKIAFHFCLKWOQ-UHFFFAOYSA-N
MW872.50 g/mol
LogP10.32
Rot. Bonds14

About ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate

ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate (PubChem CID 154653342) has the molecular formula C32H26Br2F6N2O6S2 and a molecular weight of 872.50 g/mol. Its IUPAC name is ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
PubChem CID154653342
Molecular FormulaC32H26Br2F6N2O6S2
Molecular Weight872.50 g/mol
Exact Mass869.95
IUPAC Nameethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
SMILESCCOC(=O)CN(Sc1ccc(Br)cc1OC(F)(F)F)c1ccc(N(CC(=O)OCC)Sc2ccc(Br)cc2OC(F)(F)F)c2ccccc12
InChIInChI=1S/C32H26Br2F6N2O6S2/c1-3-45-29(43)17-41(49-27-13-9-19(33)15-25(27)47-31(35,36)37)23-11-12-24(22-8-6-5-7-21(22)23)42(18-30(44)46-4-2)50-28-14-10-20(34)16-26(28)48-32(38,39)40/h5-16H,3-4,17-18H2,1-2H3
InChIKeyMUKIAFHFCLKWOQ-UHFFFAOYSA-N
XLogP10.32
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.50
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate (CID 154653342) is ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate is CCOC(=O)CN(Sc1ccc(Br)cc1OC(F)(F)F)c1ccc(N(CC(=O)OCC)Sc2ccc(Br)cc2OC(F)(F)F)c2ccccc12.
What is the InChIKey of ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
The InChIKey is MUKIAFHFCLKWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Br2F6N2O6S2/c1-3-45-29(43)17-41(49-27-13-9-19(33)15-25(27)47-31(35,36)37)23-11-12-24(22-8-6-5-7-21(22)23)42(18-30(44)46-4-2)50-28-14-10-20(34)16-26(28)48-32(38,39)40/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?
ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate has a molecular weight of 872.50 g/mol, XLogP of 10.32, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfanyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 154653342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).