trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

C21H19BrF2O3 — CID 118093708

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-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)c(F)cc(F)c32)cc1
InChIInChI=1S/C21H19BrF2O3/c1-2-26-21(25)15-9-14(15)11-3-5-12(6-4-11)27-18-8-7-13-19(18)16(23)10-17(24)20(13)22/h3-6,10,14-15,18H,2,7-9H2,1H3/t14-,15+,18-/m1/s1
InChIKeyJUZZQWWQWHKUGG-RVKKMQEKSA-N
MW437.28 g/mol
LogP5.46
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 118093708) has the molecular formula C21H19BrF2O3 and a molecular weight of 437.28 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID118093708
Molecular FormulaC21H19BrF2O3
Molecular Weight437.28 g/mol
Exact Mass436.05
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-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)c(F)cc(F)c32)cc1
InChIInChI=1S/C21H19BrF2O3/c1-2-26-21(25)15-9-14(15)11-3-5-12(6-4-11)27-18-8-7-13-19(18)16(23)10-17(24)20(13)22/h3-6,10,14-15,18H,2,7-9H2,1H3/t14-,15+,18-/m1/s1
InChIKeyJUZZQWWQWHKUGG-RVKKMQEKSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate with MolForge

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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
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
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
ethyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 57835928
ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate
CID 58753878

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-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-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 118093708) is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-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-5,7-difluoro-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-5,7-difluoro-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)c(F)cc(F)c32)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is JUZZQWWQWHKUGG-RVKKMQEKSA-N. The full InChI is InChI=1S/C21H19BrF2O3/c1-2-26-21(25)15-9-14(15)11-3-5-12(6-4-11)27-18-8-7-13-19(18)16(23)10-17(24)20(13)22/h3-6,10,14-15,18H,2,7-9H2,1H3/t14-,15+,18-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 437.28 g/mol, XLogP of 5.46, 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-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118093708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).