ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate

C18H20F2O3S — CID 162403564

IUPACethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate
SMILESC=C[C@@H](CC(F)(F)C(=O)OCC)[C@@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C18H20F2O3S/c1-4-13(11-18(19,20)16(21)23-5-2)17(3,22)15-10-12-8-6-7-9-14(12)24-15/h4,6-10,13,22H,1,5,11H2,2-3H3/t13-,17+/m0/s1
InChIKeyOVSSOKBWZJRZKU-SUMWQHHRSA-N
MW354.42 g/mol
LogP4.50
Rot. Bonds7

About ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate

ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate (PubChem CID 162403564) has the molecular formula C18H20F2O3S and a molecular weight of 354.42 g/mol. Its IUPAC name is ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate
PubChem CID162403564
Molecular FormulaC18H20F2O3S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Nameethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate
SMILESC=C[C@@H](CC(F)(F)C(=O)OCC)[C@@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C18H20F2O3S/c1-4-13(11-18(19,20)16(21)23-5-2)17(3,22)15-10-12-8-6-7-9-14(12)24-15/h4,6-10,13,22H,1,5,11H2,2-3H3/t13-,17+/m0/s1
InChIKeyOVSSOKBWZJRZKU-SUMWQHHRSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate?
The IUPAC name of ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate (CID 162403564) is ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate.
What is the SMILES notation for ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate?
The canonical SMILES for ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate is C=C[C@@H](CC(F)(F)C(=O)OCC)[C@@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate?
The InChIKey is OVSSOKBWZJRZKU-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H20F2O3S/c1-4-13(11-18(19,20)16(21)23-5-2)17(3,22)15-10-12-8-6-7-9-14(12)24-15/h4,6-10,13,22H,1,5,11H2,2-3H3/t13-,17+/m0/s1.
What are the key properties of ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate?
ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate has a molecular weight of 354.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(1R)-1-(1-benzothiophen-2-yl)-1-hydroxyethyl]-2,2-difluorohex-5-enoate is sourced from PubChem (CID 162403564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).