2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H16F3IO5 — CID 141319456

About 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141319456) has the molecular formula C19H16F3IO5 and a molecular weight of 508.23 g/mol. Its IUPAC name is 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 141319456
• Molecular Formula: C19H16F3IO5
• Molecular Weight: 508.23 g/mol
• Exact Mass: 508.00
• IUPAC Name: 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1COc2cc(OC(CO)c3cccc(C(F)(F)F)c3)c(I)cc21
• InChI: InChI=1S/C19H16F3IO5/c20-19(21,22)12-3-1-2-10(4-12)17(8-24)28-16-7-15-13(6-14(16)23)11(9-27-15)5-18(25)26/h1-4,6-7,11,17,24H,5,8-9H2,(H,25,26)/t11-,17?/m1/s1
• InChIKey: CJPBSMCVKWPILZ-VCQTYVLVSA-N
• XLogP: 4.37
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.23
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141319456) is 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(OC(CO)c3cccc(C(F)(F)F)c3)c(I)cc21.

What is the InChIKey of 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is CJPBSMCVKWPILZ-VCQTYVLVSA-N. The full InChI is InChI=1S/C19H16F3IO5/c20-19(21,22)12-3-1-2-10(4-12)17(8-24)28-16-7-15-13(6-14(16)23)11(9-27-15)5-18(25)26/h1-4,6-7,11,17,24H,5,8-9H2,(H,25,26)/t11-,17?/m1/s1.

What are the key properties of 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 508.23 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethoxy]-5-iodo-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141319456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).