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

C22H22BrFO4 — CID 90025275

IUPACethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(O[C@@H]2CCc3c(Br)ccc(F)c32)cc1OC
InChIInChI=1S/C22H22BrFO4/c1-3-27-22(25)16-11-15(16)13-5-4-12(10-20(13)26-2)28-19-9-6-14-17(23)7-8-18(24)21(14)19/h4-5,7-8,10,15-16,19H,3,6,9,11H2,1-2H3/t15?,16?,19-/m1/s1
InChIKeyHZKVIBACCWEMSY-LADRWXRNSA-N
MW449.32 g/mol
LogP5.33
Rot. Bonds6

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

ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 90025275) has the molecular formula C22H22BrFO4 and a molecular weight of 449.32 g/mol. Its IUPAC name is ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
PubChem CID90025275
Molecular FormulaC22H22BrFO4
Molecular Weight449.32 g/mol
Exact Mass448.07
IUPAC Nameethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(O[C@@H]2CCc3c(Br)ccc(F)c32)cc1OC
InChIInChI=1S/C22H22BrFO4/c1-3-27-22(25)16-11-15(16)13-5-4-12(10-20(13)26-2)28-19-9-6-14-17(23)7-8-18(24)21(14)19/h4-5,7-8,10,15-16,19H,3,6,9,11H2,1-2H3/t15?,16?,19-/m1/s1
InChIKeyHZKVIBACCWEMSY-LADRWXRNSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.32
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate (CID 90025275) is ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(O[C@@H]2CCc3c(Br)ccc(F)c32)cc1OC.
What is the InChIKey of ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The InChIKey is HZKVIBACCWEMSY-LADRWXRNSA-N. The full InChI is InChI=1S/C22H22BrFO4/c1-3-27-22(25)16-11-15(16)13-5-4-12(10-20(13)26-2)28-19-9-6-14-17(23)7-8-18(24)21(14)19/h4-5,7-8,10,15-16,19H,3,6,9,11H2,1-2H3/t15?,16?,19-/m1/s1.
What are the key properties of ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 449.32 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90025275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).