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

C28H25FO7 — CID 86722109

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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(Oc5ccc6c(c5)OCCO6)ccc(F)c43)ccc21
InChIInChI=1S/C28H25FO7/c1-31-27(30)12-16-15-34-25-13-17(2-4-19(16)25)36-24-8-5-20-22(9-6-21(29)28(20)24)35-18-3-7-23-26(14-18)33-11-10-32-23/h2-4,6-7,9,13-14,16,24H,5,8,10-12,15H2,1H3/t16-,24-/m1/s1
InChIKeySZKUVGZYJGRZOJ-VOIUYBSRSA-N
MW492.50 g/mol
LogP5.49
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722109) has the molecular formula C28H25FO7 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722109
Molecular FormulaC28H25FO7
Molecular Weight492.50 g/mol
Exact Mass492.16
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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(Oc5ccc6c(c5)OCCO6)ccc(F)c43)ccc21
InChIInChI=1S/C28H25FO7/c1-31-27(30)12-16-15-34-25-13-17(2-4-19(16)25)36-24-8-5-20-22(9-6-21(29)28(20)24)35-18-3-7-23-26(14-18)33-11-10-32-23/h2-4,6-7,9,13-14,16,24H,5,8,10-12,15H2,1H3/t16-,24-/m1/s1
InChIKeySZKUVGZYJGRZOJ-VOIUYBSRSA-N
XLogP5.49
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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

Enrasentan
CID 178103
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
8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-one
CID 17756877
Neoflavonoid, 9
CID 46177291
5,6,7-Trimethoxy-4-(4-methoxyphenyl)chroman-2-one
CID 10246893
2-[(8S)-3-[3-(2-chloro-4-fluorophenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71612680
2-[(8S)-3-(3-cyclopropylphenyl)-2,3,7,8-tetrahydrofuro[3,2-g][1,4]benzodioxin-8-yl]acetic acid
CID 71612685
CID 71613521
CID 71613521
9-(3,4-Dimethoxyphenyl)-6,9-dihydro-8H-[1,3]dioxolo[4,5-g]furo[3,4-b]chromen-8-one
CID 380099
2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-phenyl)-chroman-3-carboxylic acid
CID 11102609
7-methoxy-9-(3,4,5-trimethoxyphenyl)-3,9-dihydro-1H-furo[3,4-b]chromen-1-one
CID 46949539
7-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-3,9-dihydro-1H-furo[3,4-b]chromen-1-one
CID 46949556

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722109) is methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-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(Oc5ccc6c(c5)OCCO6)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is SZKUVGZYJGRZOJ-VOIUYBSRSA-N. The full InChI is InChI=1S/C28H25FO7/c1-31-27(30)12-16-15-34-25-13-17(2-4-19(16)25)36-24-8-5-20-22(9-6-21(29)28(20)24)35-18-3-7-23-26(14-18)33-11-10-32-23/h2-4,6-7,9,13-14,16,24H,5,8,10-12,15H2,1H3/t16-,24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 492.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).