4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate

C33H31FO6 — CID 144638128

About 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate

4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (PubChem CID 144638128) has the molecular formula C33H31FO6 and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate.

Molecular Properties

• Compound Name: 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
• PubChem CID: 144638128
• Molecular Formula: C33H31FO6
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.21
• IUPAC Name: 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
• SMILES: COC(=O)CC1COc2cc(O)ccc21.Fc1ccc(Oc2ccc(OCc3ccccc3)cc2)c2c1CCC2
• InChI: InChI=1S/C22H19FO2.C11H12O4/c23-21-13-14-22(20-8-4-7-19(20)21)25-18-11-9-17(10-12-18)24-15-16-5-2-1-3-6-16;1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h1-3,5-6,9-14H,4,7-8,15H2;2-3,5,7,12H,4,6H2,1H3
• InChIKey: ZYXSSJBIQUVLAN-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?

The IUPAC name of 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (CID 144638128) is 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate.

What is the SMILES notation for 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?

The canonical SMILES for 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate is COC(=O)CC1COc2cc(O)ccc21.Fc1ccc(Oc2ccc(OCc3ccccc3)cc2)c2c1CCC2.

What is the InChIKey of 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?

The InChIKey is ZYXSSJBIQUVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO2.C11H12O4/c23-21-13-14-22(20-8-4-7-19(20)21)25-18-11-9-17(10-12-18)24-15-16-5-2-1-3-6-16;1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h1-3,5-6,9-14H,4,7-8,15H2;2-3,5,7,12H,4,6H2,1H3.

What are the key properties of 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?

4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate has a molecular weight of 542.60 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 144638128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).