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

C22H20BrF3O3 — CID 86703893

IUPACtrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C(F)(F)F)c3Br)cc1
InChIInChI=1S/C22H20BrF3O3/c1-2-28-21(27)17-11-16(17)12-3-5-13(6-4-12)29-19-10-8-15-14(19)7-9-18(20(15)23)22(24,25)26/h3-7,9,16-17,19H,2,8,10-11H2,1H3/t16-,17+,19-/m1/s1
InChIKeyRWPMIPLCPFQXFE-ZIFCJYIRSA-N
MW469.30 g/mol
LogP6.20
Rot. Bonds5

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

trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 86703893) has the molecular formula C22H20BrF3O3 and a molecular weight of 469.30 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
PubChem CID86703893
Molecular FormulaC22H20BrF3O3
Molecular Weight469.30 g/mol
Exact Mass468.05
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C(F)(F)F)c3Br)cc1
InChIInChI=1S/C22H20BrF3O3/c1-2-28-21(27)17-11-16(17)12-3-5-13(6-4-12)29-19-10-8-15-14(19)7-9-18(20(15)23)22(24,25)26/h3-7,9,16-17,19H,2,8,10-11H2,1H3/t16-,17+,19-/m1/s1
InChIKeyRWPMIPLCPFQXFE-ZIFCJYIRSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-[[5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
CID 57542019
methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
CID 57835738
methyl (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
CID 57835820
3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 57835824
methyl (3S)-3-[4-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
CID 57835917
ethyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 57835928
2-[2-Bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid
CID 68913627
2-[3-Bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 69022403
methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
CID 70954136
(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
CID 70954149
methyl 3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
CID 71206579
methyl 3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate
CID 71206640

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate (CID 86703893) is trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c2ccc(C(F)(F)F)c3Br)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is RWPMIPLCPFQXFE-ZIFCJYIRSA-N. The full InChI is InChI=1S/C22H20BrF3O3/c1-2-28-21(27)17-11-16(17)12-3-5-13(6-4-12)29-19-10-8-15-14(19)7-9-18(20(15)23)22(24,25)26/h3-7,9,16-17,19H,2,8,10-11H2,1H3/t16-,17+,19-/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 469.30 g/mol, XLogP of 6.20, 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-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 86703893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).