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

C33H35FO4 — CID 59590830

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

methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 59590830) has the molecular formula C33H35FO4 and a molecular weight of 514.64 g/mol. Its IUPAC name is methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• PubChem CID: 59590830
• Molecular Formula: C33H35FO4
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.25
• IUPAC Name: methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-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(C4=CCCC4(C)C)c3)cc21
• InChI: InChI=1S/C33H35FO4/c1-33(2)15-5-6-30(33)28-16-21(7-13-26(28)29-18-24(36-3)12-14-31(29)34)20-38-25-11-10-22-8-9-23(27(22)19-25)17-32(35)37-4/h6-7,10-14,16,18-19,23H,5,8-9,15,17,20H2,1-4H3/t23-/m1/s1
• InChIKey: XYBQZJODAJABSB-HSZRJFAPSA-N
• XLogP: 7.88
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 59590830) is methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-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-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-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(C4=CCCC4(C)C)c3)cc21.

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

The InChIKey is XYBQZJODAJABSB-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H35FO4/c1-33(2)15-5-6-30(33)28-16-21(7-13-26(28)29-18-24(36-3)12-14-31(29)34)20-38-25-11-10-22-8-9-23(27(22)19-25)17-32(35)37-4/h6-7,10-14,16,18-19,23H,5,8-9,15,17,20H2,1-4H3/t23-/m1/s1.

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

methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 514.64 g/mol, XLogP of 7.88, 8 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-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 59590830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).