methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate

C33H38F2O5 — CID 71018618

About methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate

methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate (PubChem CID 71018618) has the molecular formula C33H38F2O5 and a molecular weight of 552.66 g/mol. Its IUPAC name is methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate
• PubChem CID: 71018618
• Molecular Formula: C33H38F2O5
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.27
• IUPAC Name: methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate
• SMILES: CCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H](OC)C3(C)CC3)c2)c1F
• InChI: InChI=1S/C33H38F2O5/c1-6-8-22(18-30(36)38-4)24-9-7-10-29(31(24)35)40-20-21-11-13-25(26-19-23(37-3)12-14-28(26)34)27(17-21)32(39-5)33(2)15-16-33/h7,9-14,17,19,22,32H,6,8,15-16,18,20H2,1-5H3/t22-,32+/m0/s1
• InChIKey: YZKOJKKQRUKNGX-GHRAFVERSA-N
• XLogP: 8.15
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate?

The IUPAC name of methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate (CID 71018618) is methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate.

What is the SMILES notation for methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate?

The canonical SMILES for methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate is CCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H](OC)C3(C)CC3)c2)c1F.

What is the InChIKey of methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate?

The InChIKey is YZKOJKKQRUKNGX-GHRAFVERSA-N. The full InChI is InChI=1S/C33H38F2O5/c1-6-8-22(18-30(36)38-4)24-9-7-10-29(31(24)35)40-20-21-11-13-25(26-19-23(37-3)12-14-28(26)34)27(17-21)32(39-5)33(2)15-16-33/h7,9-14,17,19,22,32H,6,8,15-16,18,20H2,1-5H3/t22-,32+/m0/s1.

What are the key properties of methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate?

methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate has a molecular weight of 552.66 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate is sourced from PubChem (CID 71018618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).