methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

C32H30FNO7 — CID 126703315

IUPACmethyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O[C@@H]6CCOC6)c(C#N)c5)ccc(F)c43)ccc21
InChIInChI=1S/C32H30FNO7/c1-36-31(35)11-2-19-17-38-30-15-22(3-5-24(19)30)40-29-9-6-25-28(10-7-26(33)32(25)29)39-21-4-8-27(20(14-21)16-34)41-23-12-13-37-18-23/h3-5,7-8,10,14-15,19,23,29H,2,6,9,11-13,17-18H2,1H3/t19-,23-,29-/m1/s1
InChIKeyQKUDECQCHJRMTD-XGBAOLAVSA-N
MW559.59 g/mol
LogP6.15
Rot. Bonds9

About methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate

methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (PubChem CID 126703315) has the molecular formula C32H30FNO7 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
PubChem CID126703315
Molecular FormulaC32H30FNO7
Molecular Weight559.59 g/mol
Exact Mass559.20
IUPAC Namemethyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O[C@@H]6CCOC6)c(C#N)c5)ccc(F)c43)ccc21
InChIInChI=1S/C32H30FNO7/c1-36-31(35)11-2-19-17-38-30-15-22(3-5-24(19)30)40-29-9-6-25-28(10-7-26(33)32(25)29)39-21-4-8-27(20(14-21)16-34)41-23-12-13-37-18-23/h3-5,7-8,10,14-15,19,23,29H,2,6,9,11-13,17-18H2,1H3/t19-,23-,29-/m1/s1
InChIKeyQKUDECQCHJRMTD-XGBAOLAVSA-N
XLogP6.15
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate (CID 126703315) is methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is COC(=O)CC[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(O[C@@H]6CCOC6)c(C#N)c5)ccc(F)c43)ccc21.
What is the InChIKey of methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?
The InChIKey is QKUDECQCHJRMTD-XGBAOLAVSA-N. The full InChI is InChI=1S/C32H30FNO7/c1-36-31(35)11-2-19-17-38-30-15-22(3-5-24(19)30)40-29-9-6-25-28(10-7-26(33)32(25)29)39-21-4-8-27(20(14-21)16-34)41-23-12-13-37-18-23/h3-5,7-8,10,14-15,19,23,29H,2,6,9,11-13,17-18H2,1H3/t19-,23-,29-/m1/s1.
What are the key properties of methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate?
methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate has a molecular weight of 559.59 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-6-[[(1R)-4-[3-cyano-4-[(3R)-oxolan-3-yl]oxyphenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate is sourced from PubChem (CID 126703315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).