2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C21H22AlFO5 — CID 144813240

About 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 144813240) has the molecular formula C21H22AlFO5 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 144813240
• Molecular Formula: C21H22AlFO5
• Molecular Weight: 400.38 g/mol
• Exact Mass: 400.13
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: C[Al](C)Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
• InChI: InChI=1S/C19H17FO5.2CH3.Al/c20-14-4-5-15(21)13-3-6-16(19(13)14)25-11-1-2-12-10(7-18(22)23)9-24-17(12)8-11;;;/h1-2,4-5,8,10,16,21H,3,6-7,9H2,(H,22,23);2*1H3;/q;;;+1/p-1/t10-,16-;;;/m1.../s1
• InChIKey: HQOKMBDACMGVNE-LLPQQQGRSA-M
• XLogP: 4.47
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.38
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 144813240) is 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is C[Al](C)Oc1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is HQOKMBDACMGVNE-LLPQQQGRSA-M. The full InChI is InChI=1S/C19H17FO5.2CH3.Al/c20-14-4-5-15(21)13-3-6-16(19(13)14)25-11-1-2-12-10(7-18(22)23)9-24-17(12)8-11;;;/h1-2,4-5,8,10,16,21H,3,6-7,9H2,(H,22,23);2*1H3;/q;;;+1/p-1/t10-,16-;;;/m1.../s1.

What are the key properties of 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 400.38 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-dimethylalumanyloxy-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 144813240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).