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

C26H33Cl2F4NO5 — CID 44546279

IUPAC2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESO=C(CCC/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/C26H33Cl2F4NO5/c27-20-15-22(34)19(16-38-23-14-17(26(30,31)32)13-21(28)25(23)29)18(20)5-3-1-2-4-6-24(35)37-12-9-33-7-10-36-11-8-33/h1,3,13-14,18-20,22,34H,2,4-12,15-16H2/b3-1-/t18-,19-,20-,22-/m1/s1
InChIKeyHMCHGIBBGSBKMI-HUVDNHICSA-N
MW586.45 g/mol
LogP5.47
Rot. Bonds12

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

2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 44546279) has the molecular formula C26H33Cl2F4NO5 and a molecular weight of 586.45 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID44546279
Molecular FormulaC26H33Cl2F4NO5
Molecular Weight586.45 g/mol
Exact Mass585.17
IUPAC Name2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESO=C(CCC/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/C26H33Cl2F4NO5/c27-20-15-22(34)19(16-38-23-14-17(26(30,31)32)13-21(28)25(23)29)18(20)5-3-1-2-4-6-24(35)37-12-9-33-7-10-36-11-8-33/h1,3,13-14,18-20,22,34H,2,4-12,15-16H2/b3-1-/t18-,19-,20-,22-/m1/s1
InChIKeyHMCHGIBBGSBKMI-HUVDNHICSA-N
XLogP5.47
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 55.47
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-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 44546279) is 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate is O=C(CCC/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)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is HMCHGIBBGSBKMI-HUVDNHICSA-N. The full InChI is InChI=1S/C26H33Cl2F4NO5/c27-20-15-22(34)19(16-38-23-14-17(26(30,31)32)13-21(28)25(23)29)18(20)5-3-1-2-4-6-24(35)37-12-9-33-7-10-36-11-8-33/h1,3,13-14,18-20,22,34H,2,4-12,15-16H2/b3-1-/t18-,19-,20-,22-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate?
2-morpholin-4-ylethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 586.45 g/mol, XLogP of 5.47, 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-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 44546279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).