ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C31H33FO6 — CID 169493680

About ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 169493680) has the molecular formula C31H33FO6 and a molecular weight of 520.60 g/mol. Its IUPAC name is ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 169493680
• Molecular Formula: C31H33FO6
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1CC1c1ccc(OC2CCc3c(Oc4ccc(OCC(C)(C)O)cc4)ccc(F)c32)cc1
• InChI: InChI=1S/C31H33FO6/c1-4-35-30(33)25-17-24(25)19-5-7-21(8-6-19)38-28-15-13-23-27(16-14-26(32)29(23)28)37-22-11-9-20(10-12-22)36-18-31(2,3)34/h5-12,14,16,24-25,28,34H,4,13,15,17-18H2,1-3H3
• InChIKey: XDQRQCXCVNBENO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 169493680) is ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(OC2CCc3c(Oc4ccc(OCC(C)(C)O)cc4)ccc(F)c32)cc1.

What is the InChIKey of ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The InChIKey is XDQRQCXCVNBENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO6/c1-4-35-30(33)25-17-24(25)19-5-7-21(8-6-19)38-28-15-13-23-27(16-14-26(32)29(23)28)37-22-11-9-20(10-12-22)36-18-31(2,3)34/h5-12,14,16,24-25,28,34H,4,13,15,17-18H2,1-3H3.

What are the key properties of ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 520.60 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 169493680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).