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

C24H25NO4 — CID 67813617

IUPACmethyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OC3CCc4c3cccc4C(C)(C)C#N)ccc21
InChIInChI=1S/C24H25NO4/c1-24(2,14-25)20-6-4-5-19-18(20)9-10-21(19)29-16-7-8-17-15(11-23(26)27-3)13-28-22(17)12-16/h4-8,12,15,21H,9-11,13H2,1-3H3/t15-,21?/m1/s1
InChIKeyXAXHGGSZHNRMEB-RBFZIWAESA-N
MW391.47 g/mol
LogP4.59
Rot. Bonds5

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

methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67813617) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID67813617
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OC3CCc4c3cccc4C(C)(C)C#N)ccc21
InChIInChI=1S/C24H25NO4/c1-24(2,14-25)20-6-4-5-19-18(20)9-10-21(19)29-16-7-8-17-15(11-23(26)27-3)13-28-22(17)12-16/h4-8,12,15,21H,9-11,13H2,1-3H3/t15-,21?/m1/s1
InChIKeyXAXHGGSZHNRMEB-RBFZIWAESA-N
XLogP4.59
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-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-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67813617) is methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-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-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OC3CCc4c3cccc4C(C)(C)C#N)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XAXHGGSZHNRMEB-RBFZIWAESA-N. The full InChI is InChI=1S/C24H25NO4/c1-24(2,14-25)20-6-4-5-19-18(20)9-10-21(19)29-16-7-8-17-15(11-23(26)27-3)13-28-22(17)12-16/h4-8,12,15,21H,9-11,13H2,1-3H3/t15-,21?/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[4-(2-cyanopropan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67813617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).