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

C31H31FO7 — CID 118099585

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(OCCOC(C)=O)cc4)ccc(F)c32)cc1
InChIInChI=1S/C31H31FO7/c1-3-35-31(34)26-18-25(26)20-4-6-22(7-5-20)39-29-14-12-24-28(15-13-27(32)30(24)29)38-23-10-8-21(9-11-23)37-17-16-36-19(2)33/h4-11,13,15,25-26,29H,3,12,14,16-18H2,1-2H3/t25-,26+,29-/m1/s1
InChIKeyQJYFDENDZGHBND-UWPQIUOOSA-N
MW534.58 g/mol
LogP6.29
Rot. Bonds11

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

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 118099585) has the molecular formula C31H31FO7 and a molecular weight of 534.58 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID118099585
Molecular FormulaC31H31FO7
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(OCCOC(C)=O)cc4)ccc(F)c32)cc1
InChIInChI=1S/C31H31FO7/c1-3-35-31(34)26-18-25(26)20-4-6-22(7-5-20)39-29-14-12-24-28(15-13-27(32)30(24)29)38-23-10-8-21(9-11-23)37-17-16-36-19(2)33/h4-11,13,15,25-26,29H,3,12,14,16-18H2,1-2H3/t25-,26+,29-/m1/s1
InChIKeyQJYFDENDZGHBND-UWPQIUOOSA-N
XLogP6.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-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-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 118099585) is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-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-[4-(2-acetyloxyethoxy)phenoxy]-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-[4-(2-acetyloxyethoxy)phenoxy]-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(Oc4ccc(OCCOC(C)=O)cc4)ccc(F)c32)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is QJYFDENDZGHBND-UWPQIUOOSA-N. The full InChI is InChI=1S/C31H31FO7/c1-3-35-31(34)26-18-25(26)20-4-6-22(7-5-20)39-29-14-12-24-28(15-13-27(32)30(24)29)38-23-10-8-21(9-11-23)37-17-16-36-19(2)33/h4-11,13,15,25-26,29H,3,12,14,16-18H2,1-2H3/t25-,26+,29-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118099585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).