2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate

C25H31Cl2F4NO5 — CID 44546537

IUPAC2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate
SMILESO=C(CC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(Cl)c2F)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C25H31Cl2F4NO5/c26-19-14-21(33)18(15-37-22-13-16(25(29,30)31)12-20(27)24(22)28)17(19)4-2-1-3-5-23(34)36-11-8-32-6-9-35-10-7-32/h1-2,12-13,17-19,21,33H,3-11,14-15H2/b2-1-/t17-,18-,19-,21-/m1/s1
InChIKeyUAUQBBJQBWYOGE-MCRORGEXSA-N
MW572.42 g/mol
LogP5.08
Rot. Bonds11

About 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate

2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate (PubChem CID 44546537) has the molecular formula C25H31Cl2F4NO5 and a molecular weight of 572.42 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate
PubChem CID44546537
Molecular FormulaC25H31Cl2F4NO5
Molecular Weight572.42 g/mol
Exact Mass571.15
IUPAC Name2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate
SMILESO=C(CC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(Cl)c2F)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C25H31Cl2F4NO5/c26-19-14-21(33)18(15-37-22-13-16(25(29,30)31)12-20(27)24(22)28)17(19)4-2-1-3-5-23(34)36-11-8-32-6-9-35-10-7-32/h1-2,12-13,17-19,21,33H,3-11,14-15H2/b2-1-/t17-,18-,19-,21-/m1/s1
InChIKeyUAUQBBJQBWYOGE-MCRORGEXSA-N
XLogP5.08
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate (CID 44546537) is 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate is O=C(CC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(Cl)c2F)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate?
The InChIKey is UAUQBBJQBWYOGE-MCRORGEXSA-N. The full InChI is InChI=1S/C25H31Cl2F4NO5/c26-19-14-21(33)18(15-37-22-13-16(25(29,30)31)12-20(27)24(22)28)17(19)4-2-1-3-5-23(34)36-11-8-32-6-9-35-10-7-32/h1-2,12-13,17-19,21,33H,3-11,14-15H2/b2-1-/t17-,18-,19-,21-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate?
2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate has a molecular weight of 572.42 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hex-4-enoate is sourced from PubChem (CID 44546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).