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

C26H38ClNO5 — CID 44545678

IUPAC2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate
SMILESCc1cccc(OC[C@@H]2[C@@H](C/C=C\CCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)c1C
InChIInChI=1S/C26H38ClNO5/c1-19-7-6-9-25(20(19)2)33-18-22-21(23(27)17-24(22)29)8-4-3-5-10-26(30)32-16-13-28-11-14-31-15-12-28/h3-4,6-7,9,21-24,29H,5,8,10-18H2,1-2H3/b4-3-/t21-,22-,23-,24-/m1/s1
InChIKeyKFQQRJBGMWEIAH-UVBYWBEDSA-N
MW480.05 g/mol
LogP3.89
Rot. Bonds11

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

2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate (PubChem CID 44545678) has the molecular formula C26H38ClNO5 and a molecular weight of 480.05 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate
PubChem CID44545678
Molecular FormulaC26H38ClNO5
Molecular Weight480.05 g/mol
Exact Mass479.24
IUPAC Name2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate
SMILESCc1cccc(OC[C@@H]2[C@@H](C/C=C\CCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)c1C
InChIInChI=1S/C26H38ClNO5/c1-19-7-6-9-25(20(19)2)33-18-22-21(23(27)17-24(22)29)8-4-3-5-10-26(30)32-16-13-28-11-14-31-15-12-28/h3-4,6-7,9,21-24,29H,5,8,10-18H2,1-2H3/b4-3-/t21-,22-,23-,24-/m1/s1
InChIKeyKFQQRJBGMWEIAH-UVBYWBEDSA-N
XLogP3.89
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.05
LogP ≤ 53.89
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-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate (CID 44545678) is 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)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-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate is Cc1cccc(OC[C@@H]2[C@@H](C/C=C\CCC(=O)OCCN3CCOCC3)[C@H](Cl)C[C@H]2O)c1C.
What is the InChIKey of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate?
The InChIKey is KFQQRJBGMWEIAH-UVBYWBEDSA-N. The full InChI is InChI=1S/C26H38ClNO5/c1-19-7-6-9-25(20(19)2)33-18-22-21(23(27)17-24(22)29)8-4-3-5-10-26(30)32-16-13-28-11-14-31-15-12-28/h3-4,6-7,9,21-24,29H,5,8,10-18H2,1-2H3/b4-3-/t21-,22-,23-,24-/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate?
2-morpholin-4-ylethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate has a molecular weight of 480.05 g/mol, XLogP of 3.89, 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-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hex-4-enoate is sourced from PubChem (CID 44545678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).