3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile

C23H16N4O3 — CID 164621099

IUPAC3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
SMILESCOc1ccc(-c2cccnc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIInChI=1S/C23H16N4O3/c1-30-19-8-7-15(16-5-3-9-25-13-16)11-18(19)20-21(23(29)27-22(20)28)26-17-6-2-4-14(10-17)12-24/h2-11,13H,1H3,(H2,26,27,28,29)
InChIKeyZUWIDXQQAIMZRZ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.11
Rot. Bonds5

About 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile

3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile (PubChem CID 164621099) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
PubChem CID164621099
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
SMILESCOc1ccc(-c2cccnc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIInChI=1S/C23H16N4O3/c1-30-19-8-7-15(16-5-3-9-25-13-16)11-18(19)20-21(23(29)27-22(20)28)26-17-6-2-4-14(10-17)12-24/h2-11,13H,1H3,(H2,26,27,28,29)
InChIKeyZUWIDXQQAIMZRZ-UHFFFAOYSA-N
XLogP3.11
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile (CID 164621099) is 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile is COc1ccc(-c2cccnc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O.
What is the InChIKey of 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The InChIKey is ZUWIDXQQAIMZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-30-19-8-7-15(16-5-3-9-25-13-16)11-18(19)20-21(23(29)27-22(20)28)26-17-6-2-4-14(10-17)12-24/h2-11,13H,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile has a molecular weight of 396.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile is sourced from PubChem (CID 164621099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).