methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate

C30H34F2N2O5 — CID 162593923

About methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate

methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate (PubChem CID 162593923) has the molecular formula C30H34F2N2O5 and a molecular weight of 540.61 g/mol. Its IUPAC name is methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate
• PubChem CID: 162593923
• Molecular Formula: C30H34F2N2O5
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.24
• IUPAC Name: methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate
• SMILES: CCC(=O)N1CCN(Cc2c(C(C)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC/C3=C\C(=O)OC)CC1
• InChI: InChI=1S/C30H34F2N2O5/c1-4-28(35)34-13-11-33(12-14-34)17-24-22-8-10-26(23(22)7-9-25(24)30(2,31)32)39-20-5-6-21-19(15-29(36)37-3)18-38-27(21)16-20/h5-7,9,15-16,26H,4,8,10-14,17-18H2,1-3H3/b19-15+/t26-/m1/s1
• InChIKey: JEKLLSRCJWNMGJ-JGXQXMPLSA-N
• XLogP: 4.87
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate (CID 162593923) is methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate is CCC(=O)N1CCN(Cc2c(C(C)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OC/C3=C\C(=O)OC)CC1.

What is the InChIKey of methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate?

The InChIKey is JEKLLSRCJWNMGJ-JGXQXMPLSA-N. The full InChI is InChI=1S/C30H34F2N2O5/c1-4-28(35)34-13-11-33(12-14-34)17-24-22-8-10-26(23(22)7-9-25(24)30(2,31)32)39-20-5-6-21-19(15-29(36)37-3)18-38-27(21)16-20/h5-7,9,15-16,26H,4,8,10-14,17-18H2,1-3H3/b19-15+/t26-/m1/s1.

What are the key properties of methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate?

methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate has a molecular weight of 540.61 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[6-[[(1R)-5-(1,1-difluoroethyl)-4-[(4-propanoylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetate is sourced from PubChem (CID 162593923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).