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

C33H29FO6 — CID 86722075

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-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(OCc6ccccc6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C33H29FO6/c1-36-32(35)17-22-20-38-31-18-25(11-12-26(22)31)40-30-15-13-27-29(16-14-28(34)33(27)30)39-24-9-7-23(8-10-24)37-19-21-5-3-2-4-6-21/h2-12,14,16,18,22,30H,13,15,17,19-20H2,1H3/t22-,30-/m1/s1
InChIKeyJTUWHFSJNXBDGO-YKGWIAGDSA-N
MW540.59 g/mol
LogP7.30
Rot. Bonds9

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

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722075) has the molecular formula C33H29FO6 and a molecular weight of 540.59 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722075
Molecular FormulaC33H29FO6
Molecular Weight540.59 g/mol
Exact Mass540.19
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-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(OCc6ccccc6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C33H29FO6/c1-36-32(35)17-22-20-38-31-18-25(11-12-26(22)31)40-30-15-13-27-29(16-14-28(34)33(27)30)39-24-9-7-23(8-10-24)37-19-21-5-3-2-4-6-21/h2-12,14,16,18,22,30H,13,15,17,19-20H2,1H3/t22-,30-/m1/s1
InChIKeyJTUWHFSJNXBDGO-YKGWIAGDSA-N
XLogP7.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-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)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722075) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-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)-7-fluoro-4-(4-phenylmethoxyphenoxy)-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)-7-fluoro-4-(4-phenylmethoxyphenoxy)-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(OCc6ccccc6)cc5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is JTUWHFSJNXBDGO-YKGWIAGDSA-N. The full InChI is InChI=1S/C33H29FO6/c1-36-32(35)17-22-20-38-31-18-25(11-12-26(22)31)40-30-15-13-27-29(16-14-28(34)33(27)30)39-24-9-7-23(8-10-24)37-19-21-5-3-2-4-6-21/h2-12,14,16,18,22,30H,13,15,17,19-20H2,1H3/t22-,30-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 540.59 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).