3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol

C33H33FN2O4 — CID 118906399

About 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol

3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol (PubChem CID 118906399) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol
• PubChem CID: 118906399
• Molecular Formula: C33H33FN2O4
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol
• SMILES: C=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(OCc6nccn6C)cc5C)ccc(F)c43)ccc21
• InChI: InChI=1S/C33H33FN2O4/c1-19-13-24(38-18-31-35-11-12-36(31)4)14-20(2)32(19)26-7-9-28(34)33-27(26)8-10-29(33)40-23-5-6-25-22(15-21(3)37)17-39-30(25)16-23/h5-7,9,11-14,16,22,29,37H,3,8,10,15,17-18H2,1-2,4H3/t22-,29-/m1/s1
• InChIKey: UGWURELDJOIVMU-KPURRNSFSA-N
• XLogP: 7.43
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol?

The IUPAC name of 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol (CID 118906399) is 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol.

What is the SMILES notation for 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol?

The canonical SMILES for 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol is C=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(OCc6nccn6C)cc5C)ccc(F)c43)ccc21.

What is the InChIKey of 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol?

The InChIKey is UGWURELDJOIVMU-KPURRNSFSA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-19-13-24(38-18-31-35-11-12-36(31)4)14-20(2)32(19)26-7-9-28(34)33-27(26)8-10-29(33)40-23-5-6-25-22(15-21(3)37)17-39-30(25)16-23/h5-7,9,11-14,16,22,29,37H,3,8,10,15,17-18H2,1-2,4H3/t22-,29-/m1/s1.

What are the key properties of 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol?

3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol has a molecular weight of 540.64 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 118906399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).