2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate

C21H28Cl2O5 — CID 44546093

About 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate

2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 44546093) has the molecular formula C21H28Cl2O5 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 44546093
• Molecular Formula: C21H28Cl2O5
• Molecular Weight: 431.36 g/mol
• Exact Mass: 430.13
• IUPAC Name: 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](COc2ccc(Cl)cc2)[C@H](O)C[C@H]1Cl)OCCO
• InChI: InChI=1S/C21H28Cl2O5/c22-15-7-9-16(10-8-15)28-14-18-17(19(23)13-20(18)25)5-3-1-2-4-6-21(26)27-12-11-24/h1,3,7-10,17-20,24-25H,2,4-6,11-14H2/b3-1-/t17-,18-,19-,20-/m1/s1
• InChIKey: OHMRCFPOIVJSFO-STAHEXTRSA-N
• XLogP: 3.98
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.36
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 44546093) is 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](COc2ccc(Cl)cc2)[C@H](O)C[C@H]1Cl)OCCO.

What is the InChIKey of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is OHMRCFPOIVJSFO-STAHEXTRSA-N. The full InChI is InChI=1S/C21H28Cl2O5/c22-15-7-9-16(10-8-15)28-14-18-17(19(23)13-20(18)25)5-3-1-2-4-6-21(26)27-12-11-24/h1,3,7-10,17-20,24-25H,2,4-6,11-14H2/b3-1-/t17-,18-,19-,20-/m1/s1.

What are the key properties of 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate?

2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 431.36 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 44546093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).