sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C22H28ClNaO6 — CID 23716436

IUPACsodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESO=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+]
InChIInChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;
InChIKeyIFEJLMHZNQJGQU-SZXUFNIVSA-M
MW446.90 g/mol
LogP-1.14
Rot. Bonds11

About sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 23716436) has the molecular formula C22H28ClNaO6 and a molecular weight of 446.90 g/mol. Its IUPAC name is sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namesodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID23716436
Molecular FormulaC22H28ClNaO6
Molecular Weight446.90 g/mol
Exact Mass446.15
IUPAC Namesodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESO=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+]
InChIInChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;
InChIKeyIFEJLMHZNQJGQU-SZXUFNIVSA-M
XLogP-1.14
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 23716436) is sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is O=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+].
What is the InChIKey of sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is IFEJLMHZNQJGQU-SZXUFNIVSA-M. The full InChI is InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;.
What are the key properties of sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 446.90 g/mol, XLogP of -1.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-7-[2-[(E)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 23716436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).