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

C22H22BrFO4 — CID 90025274

IUPACtrans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(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+/m0/s1
InChIKeyHZKVIBACCWEMSY-FRQCXROJSA-N
MW449.32 g/mol
LogP5.33
Rot. Bonds6

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

trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 90025274) has the molecular formula C22H22BrFO4 and a molecular weight of 449.32 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
PubChem CID90025274
Molecular FormulaC22H22BrFO4
Molecular Weight449.32 g/mol
Exact Mass448.07
IUPAC Nametrans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(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+/m0/s1
InChIKeyHZKVIBACCWEMSY-FRQCXROJSA-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 trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

{(S)-6-[(R)-4-(4-bromo-phenoxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722103
Ethyl 3-(2-(3-(2-bromo-4-(4-fluorophenyl)-5-methoxyphenoxy)propoxy)phenyl)propionate
CID 19375831
ethyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 57835928
{(S)-6-[(R)-4,5-difluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 67812087
methyl 2-[6-[[(1R)-4,5-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812092
2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 72699703
{(S)-6-[(R)-4-bromo-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86697103
{(S)-6-[(R)-4-bromo-5-trifluoromethyl-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86700774
{(S)-6-[(R)-4-Bromomethyl-5-trifluoromethyl-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86700813
(1S,2S)-2-[4-((R)-4-Bromo-7-fluoro-indan-1-yloxy)-phenyl]-cyclopropanecarboxylic acid ethyl ester
CID 86703877
(1S,2S)-2-[4-((R)-4-Bromo-5-trifluoromethyl-indan-1-yloxy)-phenyl]-cyclopropanecarboxylic acid ethyl ester
CID 86703893
(R)-7-Fluoro-1-[(S)-3-methoxycarbonylmethyl-2,3-dihydrobenzofuran-6-yloxy]-2,3-dihydro-1H-inden-4-ylboronic acid
CID 86720141

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate (CID 90025274) is trans-ethyl (1R,2R)-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 trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(O[C@@H]2CCc3c(Br)ccc(F)c32)cc1OC.
What is the InChIKey of trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The InChIKey is HZKVIBACCWEMSY-FRQCXROJSA-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+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-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 trans-ethyl (1R,2R)-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 90025274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).