2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione

C32H21FN4O6 — CID 155354802

IUPAC2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione
SMILESCCOc1nc2c(n1Cc1ccc3c(c1)-c1nc(COc4ccc(F)cc4)[nH]c1C(=O)C3=O)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C32H21FN4O6/c1-2-42-32-36-25-19-5-3-4-6-20(19)29(39)31(41)27(25)37(32)14-16-7-12-21-22(13-16)24-26(30(40)28(21)38)35-23(34-24)15-43-18-10-8-17(33)9-11-18/h3-13H,2,14-15H2,1H3,(H,34,35)
InChIKeyZCPOSXUYUFCVLS-UHFFFAOYSA-N
MW576.54 g/mol
LogP4.86
Rot. Bonds7

About 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione

2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione (PubChem CID 155354802) has the molecular formula C32H21FN4O6 and a molecular weight of 576.54 g/mol. Its IUPAC name is 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione
PubChem CID155354802
Molecular FormulaC32H21FN4O6
Molecular Weight576.54 g/mol
Exact Mass576.14
IUPAC Name2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione
SMILESCCOc1nc2c(n1Cc1ccc3c(c1)-c1nc(COc4ccc(F)cc4)[nH]c1C(=O)C3=O)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C32H21FN4O6/c1-2-42-32-36-25-19-5-3-4-6-20(19)29(39)31(41)27(25)37(32)14-16-7-12-21-22(13-16)24-26(30(40)28(21)38)35-23(34-24)15-43-18-10-8-17(33)9-11-18/h3-13H,2,14-15H2,1H3,(H,34,35)
InChIKeyZCPOSXUYUFCVLS-UHFFFAOYSA-N
XLogP4.86
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione?
The IUPAC name of 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione (CID 155354802) is 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione is CCOc1nc2c(n1Cc1ccc3c(c1)-c1nc(COc4ccc(F)cc4)[nH]c1C(=O)C3=O)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione?
The InChIKey is ZCPOSXUYUFCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN4O6/c1-2-42-32-36-25-19-5-3-4-6-20(19)29(39)31(41)27(25)37(32)14-16-7-12-21-22(13-16)24-26(30(40)28(21)38)35-23(34-24)15-43-18-10-8-17(33)9-11-18/h3-13H,2,14-15H2,1H3,(H,34,35).
What are the key properties of 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione?
2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione has a molecular weight of 576.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[2-[(4-fluorophenoxy)methyl]-4,5-dioxo-3H-benzo[e]benzimidazol-8-yl]methyl]benzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 155354802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).