7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C27H30F3NO5 — CID 91209252

About 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 91209252) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
• PubChem CID: 91209252
• Molecular Formula: C27H30F3NO5
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.21
• IUPAC Name: 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
• SMILES: O=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H30F3NO5/c28-27(29,30)20-8-6-10-23(18-20)36-22-9-5-7-19(17-22)24(32)14-12-21-13-15-25(33)31(21)16-4-2-1-3-11-26(34)35/h5-10,12,14,17-18,21,24,32H,1-4,11,13,15-16H2,(H,34,35)/t21?,24-/m1/s1
• InChIKey: FZNCJENGTXXHBQ-MQNHUJCZSA-N
• XLogP: 6.11
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?

The IUPAC name of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 91209252) is 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

What is the SMILES notation for 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?

The canonical SMILES for 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?

The InChIKey is FZNCJENGTXXHBQ-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H30F3NO5/c28-27(29,30)20-8-6-10-23(18-20)36-22-9-5-7-19(17-22)24(32)14-12-21-13-15-25(33)31(21)16-4-2-1-3-11-26(34)35/h5-10,12,14,17-18,21,24,32H,1-4,11,13,15-16H2,(H,34,35)/t21?,24-/m1/s1.

What are the key properties of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?

7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 505.53 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 91209252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).