(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid

C31H43FO9 — CID 70391737

IUPAC(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C31H43FO9/c32-22-13-15-23(16-14-22)38-20-24(40-29-11-5-7-17-36-29)21-39-31-25(9-3-1-2-4-10-28(34)35)26(33)19-27(31)41-30-12-6-8-18-37-30/h1,3,13-16,24-25,27,29-31H,2,4-12,17-21H2,(H,34,35)/b3-1+
InChIKeyFPHFWGFZMSCTFZ-HNQUOIGGSA-N
MW578.67 g/mol
LogP5.20
Rot. Bonds16

About (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid

(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70391737) has the molecular formula C31H43FO9 and a molecular weight of 578.67 g/mol. Its IUPAC name is (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70391737
Molecular FormulaC31H43FO9
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C31H43FO9/c32-22-13-15-23(16-14-22)38-20-24(40-29-11-5-7-17-36-29)21-39-31-25(9-3-1-2-4-10-28(34)35)26(33)19-27(31)41-30-12-6-8-18-37-30/h1,3,13-16,24-25,27,29-31H,2,4-12,17-21H2,(H,34,35)/b3-1+
InChIKeyFPHFWGFZMSCTFZ-HNQUOIGGSA-N
XLogP5.20
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid (CID 70391737) is (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C(=O)CC(OC2CCCCO2)C1OCC(COc1ccc(F)cc1)OC1CCCCO1.
What is the InChIKey of (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is FPHFWGFZMSCTFZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C31H43FO9/c32-22-13-15-23(16-14-22)38-20-24(40-29-11-5-7-17-36-29)21-39-31-25(9-3-1-2-4-10-28(34)35)26(33)19-27(31)41-30-12-6-8-18-37-30/h1,3,13-16,24-25,27,29-31H,2,4-12,17-21H2,(H,34,35)/b3-1+.
What are the key properties of (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 578.67 g/mol, XLogP of 5.20, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70391737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).