[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

C21H21ClF2O4S — CID 89420421

IUPAC[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C/c3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H21ClF2O4S/c22-18-11-19(25)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(29-15)28-21(26)27/h4-10,16-19,25H,1-3,11H2,(H,26,27)/b6-4+/t16-,17-,18-,19-/m1/s1
InChIKeyAUVAHYAJIQAWQM-AQWMBLLYSA-N
MW442.91 g/mol
LogP5.72
Rot. Bonds7

About [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate

[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 89420421) has the molecular formula C21H21ClF2O4S and a molecular weight of 442.91 g/mol. Its IUPAC name is [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
PubChem CID89420421
Molecular FormulaC21H21ClF2O4S
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC Name[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C/c3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C21H21ClF2O4S/c22-18-11-19(25)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(29-15)28-21(26)27/h4-10,16-19,25H,1-3,11H2,(H,26,27)/b6-4+/t16-,17-,18-,19-/m1/s1
InChIKeyAUVAHYAJIQAWQM-AQWMBLLYSA-N
XLogP5.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate (CID 89420421) is [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is O=C(O)Oc1ccc(CCC[C@@H]2[C@@H](/C=C/c3cc(F)cc(F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is AUVAHYAJIQAWQM-AQWMBLLYSA-N. The full InChI is InChI=1S/C21H21ClF2O4S/c22-18-11-19(25)17(6-4-12-8-13(23)10-14(24)9-12)16(18)3-1-2-15-5-7-20(29-15)28-21(26)27/h4-10,16-19,25H,1-3,11H2,(H,26,27)/b6-4+/t16-,17-,18-,19-/m1/s1.
What are the key properties of [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate?
[5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 442.91 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxycyclopentyl]propyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 89420421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).