2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H17BrO4 — CID 71059172

About 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71059172) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 71059172
• Molecular Formula: C19H17BrO4
• Molecular Weight: 389.25 g/mol
• Exact Mass: 388.03
• IUPAC Name: 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1COc2cc(O[C@H]3CCc4ccc(Br)cc43)ccc21
• InChI: InChI=1S/C19H17BrO4/c20-13-3-1-11-2-6-17(16(11)8-13)24-14-4-5-15-12(7-19(21)22)10-23-18(15)9-14/h1,3-5,8-9,12,17H,2,6-7,10H2,(H,21,22)/t12-,17+/m1/s1
• InChIKey: AGPWVBKVEKSQKP-PXAZEXFGSA-N
• XLogP: 4.47
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.25
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71059172) is 2-[(3S)-6-[[(1S)-6-bromo-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-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O[C@H]3CCc4ccc(Br)cc43)ccc21.

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

The InChIKey is AGPWVBKVEKSQKP-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H17BrO4/c20-13-3-1-11-2-6-17(16(11)8-13)24-14-4-5-15-12(7-19(21)22)10-23-18(15)9-14/h1,3-5,8-9,12,17H,2,6-7,10H2,(H,21,22)/t12-,17+/m1/s1.

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

2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 389.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71059172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).