methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C30H33FO4 — CID 59590839

About methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 59590839) has the molecular formula C30H33FO4 and a molecular weight of 476.59 g/mol. Its IUPAC name is methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• PubChem CID: 59590839
• Molecular Formula: C30H33FO4
• Molecular Weight: 476.59 g/mol
• Exact Mass: 476.24
• IUPAC Name: methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• SMILES: COC(=O)C[C@H]1CCc2ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C(C)(C)C)c3)cc21
• InChI: InChI=1S/C30H33FO4/c1-30(2,3)27-14-19(6-12-24(27)26-16-22(33-4)11-13-28(26)31)18-35-23-10-9-20-7-8-21(25(20)17-23)15-29(32)34-5/h6,9-14,16-17,21H,7-8,15,18H2,1-5H3/t21-/m1/s1
• InChIKey: QKTPQVQFSHUYRV-OAQYLSRUSA-N
• XLogP: 6.97
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The IUPAC name of methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 59590839) is methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)C[C@H]1CCc2ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C(C)(C)C)c3)cc21.

What is the InChIKey of methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The InChIKey is QKTPQVQFSHUYRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33FO4/c1-30(2,3)27-14-19(6-12-24(27)26-16-22(33-4)11-13-28(26)31)18-35-23-10-9-20-7-8-21(25(20)17-23)15-29(32)34-5/h6,9-14,16-17,21H,7-8,15,18H2,1-5H3/t21-/m1/s1.

What are the key properties of methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 476.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 59590839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).