7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid

C22H29FO5 — CID 54016425

IUPAC7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCC[C@H]1[C@H](O)CC[C@H]1C=CC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H29FO5/c23-17-9-12-19(13-10-17)28-15-18(24)11-7-16-8-14-21(25)20(16)5-3-1-2-4-6-22(26)27/h1-2,7,9-13,16,18,20-21,24-25H,3-6,8,14-15H2,(H,26,27)/t16-,18?,20-,21-/m1/s1
InChIKeyKVYCQXWCUDAALM-VBYDVHDXSA-N
MW392.47 g/mol
LogP3.71
Rot. Bonds11

About 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid

7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid (PubChem CID 54016425) has the molecular formula C22H29FO5 and a molecular weight of 392.47 g/mol. Its IUPAC name is 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid
PubChem CID54016425
Molecular FormulaC22H29FO5
Molecular Weight392.47 g/mol
Exact Mass392.20
IUPAC Name7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCC[C@H]1[C@H](O)CC[C@H]1C=CC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H29FO5/c23-17-9-12-19(13-10-17)28-15-18(24)11-7-16-8-14-21(25)20(16)5-3-1-2-4-6-22(26)27/h1-2,7,9-13,16,18,20-21,24-25H,3-6,8,14-15H2,(H,26,27)/t16-,18?,20-,21-/m1/s1
InChIKeyKVYCQXWCUDAALM-VBYDVHDXSA-N
XLogP3.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid (CID 54016425) is 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid is O=C(O)CCC=CCC[C@H]1[C@H](O)CC[C@H]1C=CC(O)COc1ccc(F)cc1.
What is the InChIKey of 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid?
The InChIKey is KVYCQXWCUDAALM-VBYDVHDXSA-N. The full InChI is InChI=1S/C22H29FO5/c23-17-9-12-19(13-10-17)28-15-18(24)11-7-16-8-14-21(25)20(16)5-3-1-2-4-6-22(26)27/h1-2,7,9-13,16,18,20-21,24-25H,3-6,8,14-15H2,(H,26,27)/t16-,18?,20-,21-/m1/s1.
What are the key properties of 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid?
7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid has a molecular weight of 392.47 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,5R)-2-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 54016425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).