trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C34H37FO5 — CID 126626895

About trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 126626895) has the molecular formula C34H37FO5 and a molecular weight of 544.66 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 126626895
• Molecular Formula: C34H37FO5
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.26
• IUPAC Name: trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(-c4c(C)cc(OCC5CCOC5)cc4C)ccc(F)c32)cc1
• InChI: InChI=1S/C34H37FO5/c1-4-38-34(36)29-17-28(29)23-5-7-24(8-6-23)40-31-12-10-27-26(9-11-30(35)33(27)31)32-20(2)15-25(16-21(32)3)39-19-22-13-14-37-18-22/h5-9,11,15-16,22,28-29,31H,4,10,12-14,17-19H2,1-3H3/t22?,28-,29+,31-/m1/s1
• InChIKey: ZUOAORWTGHBDCK-QBGDHOIWSA-N
• XLogP: 7.26
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 126626895) is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(-c4c(C)cc(OCC5CCOC5)cc4C)ccc(F)c32)cc1.

What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

The InChIKey is ZUOAORWTGHBDCK-QBGDHOIWSA-N. The full InChI is InChI=1S/C34H37FO5/c1-4-38-34(36)29-17-28(29)23-5-7-24(8-6-23)40-31-12-10-27-26(9-11-30(35)33(27)31)32-20(2)15-25(16-21(32)3)39-19-22-13-14-37-18-22/h5-9,11,15-16,22,28-29,31H,4,10,12-14,17-19H2,1-3H3/t22?,28-,29+,31-/m1/s1.

What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126626895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).