methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C35H33ClO5 — CID 121407931

About methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121407931) has the molecular formula C35H33ClO5 and a molecular weight of 569.10 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 121407931
• Molecular Formula: C35H33ClO5
• Molecular Weight: 569.10 g/mol
• Exact Mass: 568.20
• IUPAC Name: methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(Cl)c4-c3c(C)cc(OCc4ccccc4)cc3C)ccc21
• InChI: InChI=1S/C35H33ClO5/c1-21-15-26(39-19-23-7-5-4-6-8-23)16-22(2)34(21)35-29-12-14-31(28(29)11-13-30(35)36)41-25-9-10-27-24(17-33(37)38-3)20-40-32(27)18-25/h4-11,13,15-16,18,24,31H,12,14,17,19-20H2,1-3H3/t24?,31-/m1/s1
• InChIKey: UPXMRCREFOIMME-BMXGUMNWSA-N
• XLogP: 8.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.10
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121407931) is methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(Cl)c4-c3c(C)cc(OCc4ccccc4)cc3C)ccc21.

What is the InChIKey of methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is UPXMRCREFOIMME-BMXGUMNWSA-N. The full InChI is InChI=1S/C35H33ClO5/c1-21-15-26(39-19-23-7-5-4-6-8-23)16-22(2)34(21)35-29-12-14-31(28(29)11-13-30(35)36)41-25-9-10-27-24(17-33(37)38-3)20-40-32(27)18-25/h4-11,13,15-16,18,24,31H,12,14,17,19-20H2,1-3H3/t24?,31-/m1/s1.

What are the key properties of methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 569.10 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[(1R)-5-chloro-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121407931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).