1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile

C37H33F2N3O2 — CID 20759250

IUPAC1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)c1ccc(F)cc1
InChIInChI=1S/C37H33F2N3O2/c1-41-33-14-16-35-28(22-33)25-44-37(35,30-8-12-32(39)13-9-30)18-4-20-42(2)19-3-17-36(29-6-10-31(38)11-7-29)34-15-5-26(23-40)21-27(34)24-43-36/h5-16,21-22H,3-4,17-20,24-25H2,2H3
InChIKeyZWOJONSQAHUKML-UHFFFAOYSA-N
MW589.69 g/mol
LogP8.13
Rot. Bonds10

About 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 20759250) has the molecular formula C37H33F2N3O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID20759250
Molecular FormulaC37H33F2N3O2
Molecular Weight589.69 g/mol
Exact Mass589.25
IUPAC Name1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)c1ccc(F)cc1
InChIInChI=1S/C37H33F2N3O2/c1-41-33-14-16-35-28(22-33)25-44-37(35,30-8-12-32(39)13-9-30)18-4-20-42(2)19-3-17-36(29-6-10-31(38)11-7-29)34-15-5-26(23-40)21-27(34)24-43-36/h5-16,21-22H,3-4,17-20,24-25H2,2H3
InChIKeyZWOJONSQAHUKML-UHFFFAOYSA-N
XLogP8.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 20759250) is 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile is [C-]#[N+]c1ccc2c(c1)COC2(CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is ZWOJONSQAHUKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N3O2/c1-41-33-14-16-35-28(22-33)25-44-37(35,30-8-12-32(39)13-9-30)18-4-20-42(2)19-3-17-36(29-6-10-31(38)11-7-29)34-15-5-26(23-40)21-27(34)24-43-36/h5-16,21-22H,3-4,17-20,24-25H2,2H3.
What are the key properties of 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 589.69 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-[3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]propyl-methylamino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 20759250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).