ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate

C18H15F5O3S — CID 162411443

IUPACethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(/SC(F)(F)F)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C18H15F5O3S/c1-3-26-16(24)17(19,20)10-15(27-18(21,22)23)13-5-4-12-9-14(25-2)7-6-11(12)8-13/h4-10H,3H2,1-2H3/b15-10+
InChIKeyPRIQYGJQCKWARW-XNTDXEJSSA-N
MW406.37 g/mol
LogP5.64
Rot. Bonds6

About ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate

ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate (PubChem CID 162411443) has the molecular formula C18H15F5O3S and a molecular weight of 406.37 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate
PubChem CID162411443
Molecular FormulaC18H15F5O3S
Molecular Weight406.37 g/mol
Exact Mass406.07
IUPAC Nameethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(/SC(F)(F)F)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C18H15F5O3S/c1-3-26-16(24)17(19,20)10-15(27-18(21,22)23)13-5-4-12-9-14(25-2)7-6-11(12)8-13/h4-10H,3H2,1-2H3/b15-10+
InChIKeyPRIQYGJQCKWARW-XNTDXEJSSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate (CID 162411443) is ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate is CCOC(=O)C(F)(F)/C=C(/SC(F)(F)F)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate?
The InChIKey is PRIQYGJQCKWARW-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15F5O3S/c1-3-26-16(24)17(19,20)10-15(27-18(21,22)23)13-5-4-12-9-14(25-2)7-6-11(12)8-13/h4-10H,3H2,1-2H3/b15-10+.
What are the key properties of ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate?
ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate has a molecular weight of 406.37 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-(6-methoxynaphthalen-2-yl)-4-(trifluoromethylsulfanyl)but-3-enoate is sourced from PubChem (CID 162411443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).