methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H22BrFO5 — CID 86722103

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(Br)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C26H22BrFO5/c1-30-25(29)12-15-14-31-24-13-18(6-7-19(15)24)33-23-10-8-20-22(11-9-21(28)26(20)23)32-17-4-2-16(27)3-5-17/h2-7,9,11,13,15,23H,8,10,12,14H2,1H3/t15-,23-/m1/s1
InChIKeyQAMWZIPFBCUUEC-IQMFZBJNSA-N
MW513.36 g/mol
LogP6.49
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722103) has the molecular formula C26H22BrFO5 and a molecular weight of 513.36 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722103
Molecular FormulaC26H22BrFO5
Molecular Weight513.36 g/mol
Exact Mass512.06
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(Br)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C26H22BrFO5/c1-30-25(29)12-15-14-31-24-13-18(6-7-19(15)24)33-23-10-8-20-22(11-9-21(28)26(20)23)32-17-4-2-16(27)3-5-17/h2-7,9,11,13,15,23H,8,10,12,14H2,1H3/t15-,23-/m1/s1
InChIKeyQAMWZIPFBCUUEC-IQMFZBJNSA-N
XLogP6.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid
CID 71738995
methyl (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 67477246
2-[(3R)-6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 168285919
[(S)-6-{(R)-7-Fluoro-4-[4-(3-hydroxy-3-methyl-butoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 74763832
[(S)-6-{(R)-7-Fluoro-4-[4-(2-methoxy-ethoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 76282128
[(S)-6-{(R)-7-Fluoro-4-[4-(2-hydroxy-2-methyl-propoxy)-phenoxy]-indan-1-yloxy}-2,3-dihydro-benzofuran-3-yl]-acetic acid
CID 76282129
{(S)-6-[(R)-4-(2,3-Dihydro-benzofuran-5-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid
CID 76282609
{(S)-6-[(R)-7-Fluoro-4-(4-hydroxy-phenoxy)-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722076
{(S)-6-[(R)-4-(2,3-Dihydro-benzofuran-5-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydro-benzofuran-3-yl}-acetic acid methyl ester
CID 86722087
{(S)-6-[(R)-4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yloxy)-7-fluoro-indan-1-yloxy]-2,3-dihydrobenzofuran-3-yl}-acetic acid methyl ester
CID 86722109
((S)-6-{(R)-7-Fluoro-4-[4-(tetrahydro-2H-pyran-4-yl)phenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid methyl ester
CID 86722111
((S)-6-{(R)-7-Fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenoxy]-indan-1-yloxy}-2,3-dihydrobenzofuran-3-yl)-acetic acid methyl ester
CID 86722138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722103) is methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(Br)cc5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is QAMWZIPFBCUUEC-IQMFZBJNSA-N. The full InChI is InChI=1S/C26H22BrFO5/c1-30-25(29)12-15-14-31-24-13-18(6-7-19(15)24)33-23-10-8-20-22(11-9-21(28)26(20)23)32-17-4-2-16(27)3-5-17/h2-7,9,11,13,15,23H,8,10,12,14H2,1H3/t15-,23-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 513.36 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(4-bromophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).