(E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid

C24H30F4O5 — CID 162577264

About (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid

(E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid (PubChem CID 162577264) has the molecular formula C24H30F4O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
• PubChem CID: 162577264
• Molecular Formula: C24H30F4O5
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.20
• IUPAC Name: (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
• SMILES: O=C(O)/C=C/CCCCC1C(/C=C/C(O)CCc2cc(F)cc(C(F)(F)F)c2)[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C24H30F4O5/c25-17-12-15(11-16(13-17)24(26,27)28)7-8-18(29)9-10-20-19(21(30)14-22(20)31)5-3-1-2-4-6-23(32)33/h4,6,9-13,18-22,29-31H,1-3,5,7-8,14H2,(H,32,33)/b6-4+,10-9+/t18?,19?,20?,21-,22-/m0/s1
• InChIKey: JWCNNKTWEXBYPF-GSZAEVRLSA-N
• XLogP: 4.25
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?

The IUPAC name of (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid (CID 162577264) is (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid.

What is the SMILES notation for (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?

The canonical SMILES for (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid is O=C(O)/C=C/CCCCC1C(/C=C/C(O)CCc2cc(F)cc(C(F)(F)F)c2)[C@@H](O)C[C@@H]1O.

What is the InChIKey of (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?

The InChIKey is JWCNNKTWEXBYPF-GSZAEVRLSA-N. The full InChI is InChI=1S/C24H30F4O5/c25-17-12-15(11-16(13-17)24(26,27)28)7-8-18(29)9-10-20-19(21(30)14-22(20)31)5-3-1-2-4-6-23(32)33/h4,6,9-13,18-22,29-31H,1-3,5,7-8,14H2,(H,32,33)/b6-4+,10-9+/t18?,19?,20?,21-,22-/m0/s1.

What are the key properties of (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?

(E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid has a molecular weight of 474.49 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[(3S,5S)-2-[(E)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 162577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).