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

C21H20BrFO3 — CID 86703877

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-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(Br)ccc(F)c32)cc1
InChIInChI=1S/C21H20BrFO3/c1-2-25-21(24)16-11-15(16)12-3-5-13(6-4-12)26-19-10-7-14-17(22)8-9-18(23)20(14)19/h3-6,8-9,15-16,19H,2,7,10-11H2,1H3/t15-,16+,19-/m1/s1
InChIKeyDTGUGHONTYLLHM-JTDSTZFVSA-N
MW419.29 g/mol
LogP5.32
Rot. Bonds5

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

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 86703877) has the molecular formula C21H20BrFO3 and a molecular weight of 419.29 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-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-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID86703877
Molecular FormulaC21H20BrFO3
Molecular Weight419.29 g/mol
Exact Mass418.06
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-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(Br)ccc(F)c32)cc1
InChIInChI=1S/C21H20BrFO3/c1-2-25-21(24)16-11-15(16)12-3-5-13(6-4-12)26-19-10-7-14-17(22)8-9-18(23)20(14)19/h3-6,8-9,15-16,19H,2,7,10-11H2,1H3/t15-,16+,19-/m1/s1
InChIKeyDTGUGHONTYLLHM-JTDSTZFVSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

Methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate
CID 71300221
2,3-dihydro-1H-inden-2-yl (2S,3S)-2-fluoro-3-(4-phenylmethoxyphenyl)pentanoate
CID 177852112
(3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoic acid
CID 16661492
Methyl 3-[3-bromo-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoate
CID 22559104
ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
CID 23136317
Ethyl 3-[4-[(2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]-3-fluorophenyl]propanoate
CID 23136381
Methyl 4-[(2,3-dihydro-1H-inden-1-yl)oxy]-3,5-difluorobenzenepropanoate
CID 23136406
2-[(1S)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985039
2-[2-Bromo-4-[2-(4-fluorophenoxy)propoxy]phenyl]propanoic acid
CID 53737408
3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 57835824
(+/-)Ethyl 3-(3,5-difluorophenyl)-3-(4-(2,3-dihydro-1H-inden-2-yloxy)phenyl)propanoate
CID 57835859
methyl (3S)-3-[4-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate
CID 57835906

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-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-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 86703877) is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-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-bromo-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-bromo-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(Br)ccc(F)c32)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DTGUGHONTYLLHM-JTDSTZFVSA-N. The full InChI is InChI=1S/C21H20BrFO3/c1-2-25-21(24)16-11-15(16)12-3-5-13(6-4-12)26-19-10-7-14-17(22)8-9-18(23)20(14)19/h3-6,8-9,15-16,19H,2,7,10-11H2,1H3/t15-,16+,19-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 419.29 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 86703877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).