4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile

C31H24N4O6 — CID 22351312

IUPAC4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1cc(C(CN2C(=O)c3ccccc3C2=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C31H24N4O6/c1-40-28-15-25(27(35(38)39)16-29(28)41-19-21-7-3-2-4-8-21)26(33-22-13-11-20(17-32)12-14-22)18-34-30(36)23-9-5-6-10-24(23)31(34)37/h2-16,26,33H,18-19H2,1H3
InChIKeyMTHPFOLZJULCEU-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.50
Rot. Bonds10

About 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile

4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile (PubChem CID 22351312) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile
PubChem CID22351312
Molecular FormulaC31H24N4O6
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Name4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1cc(C(CN2C(=O)c3ccccc3C2=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C31H24N4O6/c1-40-28-15-25(27(35(38)39)16-29(28)41-19-21-7-3-2-4-8-21)26(33-22-13-11-20(17-32)12-14-22)18-34-30(36)23-9-5-6-10-24(23)31(34)37/h2-16,26,33H,18-19H2,1H3
InChIKeyMTHPFOLZJULCEU-UHFFFAOYSA-N
XLogP5.50
TPSA134.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile (CID 22351312) is 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile is COc1cc(C(CN2C(=O)c3ccccc3C2=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile?
The InChIKey is MTHPFOLZJULCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O6/c1-40-28-15-25(27(35(38)39)16-29(28)41-19-21-7-3-2-4-8-21)26(33-22-13-11-20(17-32)12-14-22)18-34-30(36)23-9-5-6-10-24(23)31(34)37/h2-16,26,33H,18-19H2,1H3.
What are the key properties of 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile?
4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile has a molecular weight of 548.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 22351312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).