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

C25H34Cl3NO5 — CID 90185580

IUPAC2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESO=C(CCC/C=C\CC1[C@@H](COc2cc(Cl)cc(Cl)c2)[C@H](O)C[C@@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C25H34Cl3NO5/c26-18-13-19(27)15-20(14-18)34-17-22-21(23(28)16-24(22)30)5-3-1-2-4-6-25(31)33-12-9-29-7-10-32-11-8-29/h1,3,13-15,21-24,30H,2,4-12,16-17H2/b3-1-/t21?,22-,23+,24-/m1/s1
InChIKeyCCPSOGQMWPQLFE-KUAVNDAESA-N
MW534.91 g/mol
LogP4.97
Rot. Bonds12

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

2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 90185580) has the molecular formula C25H34Cl3NO5 and a molecular weight of 534.91 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
PubChem CID90185580
Molecular FormulaC25H34Cl3NO5
Molecular Weight534.91 g/mol
Exact Mass533.15
IUPAC Name2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
SMILESO=C(CCC/C=C\CC1[C@@H](COc2cc(Cl)cc(Cl)c2)[C@H](O)C[C@@H]1Cl)OCCN1CCOCC1
InChIInChI=1S/C25H34Cl3NO5/c26-18-13-19(27)15-20(14-18)34-17-22-21(23(28)16-24(22)30)5-3-1-2-4-6-25(31)33-12-9-29-7-10-32-11-8-29/h1,3,13-15,21-24,30H,2,4-12,16-17H2/b3-1-/t21?,22-,23+,24-/m1/s1
InChIKeyCCPSOGQMWPQLFE-KUAVNDAESA-N
XLogP4.97
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.91
LogP ≤ 54.97
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-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 90185580) is 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate is O=C(CCC/C=C\CC1[C@@H](COc2cc(Cl)cc(Cl)c2)[C@H](O)C[C@@H]1Cl)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is CCPSOGQMWPQLFE-KUAVNDAESA-N. The full InChI is InChI=1S/C25H34Cl3NO5/c26-18-13-19(27)15-20(14-18)34-17-22-21(23(28)16-24(22)30)5-3-1-2-4-6-25(31)33-12-9-29-7-10-32-11-8-29/h1,3,13-15,21-24,30H,2,4-12,16-17H2/b3-1-/t21?,22-,23+,24-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?
2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 534.91 g/mol, XLogP of 4.97, 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-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90185580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).