methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H32FNO7 — CID 86722093

IUPACmethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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(OCCC(C)(C)O)cn5)ccc(F)c43)ccc21
InChIInChI=1S/C30H32FNO7/c1-30(2,34)12-13-36-20-5-11-27(32-16-20)39-24-10-8-23(31)29-22(24)7-9-25(29)38-19-4-6-21-18(14-28(33)35-3)17-37-26(21)15-19/h4-6,8,10-11,15-16,18,25,34H,7,9,12-14,17H2,1-3H3/t18-,25-/m1/s1
InChIKeyODMRODITGCTMFW-IQGLISFBSA-N
MW537.58 g/mol
LogP5.66
Rot. Bonds10

About methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722093) has the molecular formula C30H32FNO7 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722093
Molecular FormulaC30H32FNO7
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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(OCCC(C)(C)O)cn5)ccc(F)c43)ccc21
InChIInChI=1S/C30H32FNO7/c1-30(2,34)12-13-36-20-5-11-27(32-16-20)39-24-10-8-23(31)29-22(24)7-9-25(29)38-19-4-6-21-18(14-28(33)35-3)17-37-26(21)15-19/h4-6,8,10-11,15-16,18,25,34H,7,9,12-14,17H2,1-3H3/t18-,25-/m1/s1
InChIKeyODMRODITGCTMFW-IQGLISFBSA-N
XLogP5.66
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722093) is methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-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(OCCC(C)(C)O)cn5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is ODMRODITGCTMFW-IQGLISFBSA-N. The full InChI is InChI=1S/C30H32FNO7/c1-30(2,34)12-13-36-20-5-11-27(32-16-20)39-24-10-8-23(31)29-22(24)7-9-25(29)38-19-4-6-21-18(14-28(33)35-3)17-37-26(21)15-19/h4-6,8,10-11,15-16,18,25,34H,7,9,12-14,17H2,1-3H3/t18-,25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 537.58 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).