2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate

C26H35ClF3NO5 — CID 44546092

IUPAC2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate
SMILESO=C(CCC/C=C\C[C@@H]1[C@@H](COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C26H35ClF3NO5/c27-23-17-24(32)22(18-36-20-7-5-6-19(16-20)26(28,29)30)21(23)8-3-1-2-4-9-25(33)35-15-12-31-10-13-34-14-11-31/h1,3,5-7,16,21-24,32H,2,4,8-15,17-18H2/b3-1-/t21-,22-,23-,24-/m1/s1
InChIKeyYSJZMWYNGVUOCE-JFOOPXKTSA-N
MW534.02 g/mol
LogP4.68
Rot. Bonds12

About 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate

2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate (PubChem CID 44546092) has the molecular formula C26H35ClF3NO5 and a molecular weight of 534.02 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate
PubChem CID44546092
Molecular FormulaC26H35ClF3NO5
Molecular Weight534.02 g/mol
Exact Mass533.22
IUPAC Name2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate
SMILESO=C(CCC/C=C\C[C@@H]1[C@@H](COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C26H35ClF3NO5/c27-23-17-24(32)22(18-36-20-7-5-6-19(16-20)26(28,29)30)21(23)8-3-1-2-4-9-25(33)35-15-12-31-10-13-34-14-11-31/h1,3,5-7,16,21-24,32H,2,4,8-15,17-18H2/b3-1-/t21-,22-,23-,24-/m1/s1
InChIKeyYSJZMWYNGVUOCE-JFOOPXKTSA-N
XLogP4.68
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate (CID 44546092) is 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate?
The InChIKey is YSJZMWYNGVUOCE-JFOOPXKTSA-N. The full InChI is InChI=1S/C26H35ClF3NO5/c27-23-17-24(32)22(18-36-20-7-5-6-19(16-20)26(28,29)30)21(23)8-3-1-2-4-9-25(33)35-15-12-31-10-13-34-14-11-31/h1,3,5-7,16,21-24,32H,2,4,8-15,17-18H2/b3-1-/t21-,22-,23-,24-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate?
2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate has a molecular weight of 534.02 g/mol, XLogP of 4.68, 12 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)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 44546092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).