4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile

C19H14N2O4 — CID 110583383

IUPAC4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCOc1ccc(C2=C(O)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C19H14N2O4/c1-2-25-15-9-5-13(6-10-15)16-17(22)19(24)21(18(16)23)14-7-3-12(11-20)4-8-14/h3-10,22H,2H2,1H3
InChIKeyYWNVMNYSMSUBHO-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.80
Rot. Bonds4

About 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110583383) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110583383
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCCOc1ccc(C2=C(O)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C19H14N2O4/c1-2-25-15-9-5-13(6-10-15)16-17(22)19(24)21(18(16)23)14-7-3-12(11-20)4-8-14/h3-10,22H,2H2,1H3
InChIKeyYWNVMNYSMSUBHO-UHFFFAOYSA-N
XLogP2.80
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
3-(4-ethoxyphenyl)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110583267
4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110582986
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-1-yl]benzonitrile
CID 110547979
1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583377
4-[3-(4-ethoxyanilino)-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110593770
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583357
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110583383) is 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile is CCOc1ccc(C2=C(O)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is YWNVMNYSMSUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-2-25-15-9-5-13(6-10-15)16-17(22)19(24)21(18(16)23)14-7-3-12(11-20)4-8-14/h3-10,22H,2H2,1H3.
What are the key properties of 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 334.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110583383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).