(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate

C19H12N2O4 — CID 126231804

IUPAC(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESN#Cc1ccc(COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)cc1
InChIInChI=1S/C19H12N2O4/c20-11-13-4-6-14(7-5-13)12-25-19(24)15-2-1-3-16(10-15)21-17(22)8-9-18(21)23/h1-10H,12H2
InChIKeyRJPXXWNKXZPKTB-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.34
Rot. Bonds4

About (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate

(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 126231804) has the molecular formula C19H12N2O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID126231804
Molecular FormulaC19H12N2O4
Molecular Weight332.32 g/mol
Exact Mass332.08
IUPAC Name(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESN#Cc1ccc(COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)cc1
InChIInChI=1S/C19H12N2O4/c20-11-13-4-6-14(7-5-13)12-25-19(24)15-2-1-3-16(10-15)21-17(22)8-9-18(21)23/h1-10H,12H2
InChIKeyRJPXXWNKXZPKTB-UHFFFAOYSA-N
XLogP2.34
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194671
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126224259
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 22741530
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride
CID 22741529

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate (CID 126231804) is (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate is N#Cc1ccc(COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is RJPXXWNKXZPKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4/c20-11-13-4-6-14(7-5-13)12-25-19(24)15-2-1-3-16(10-15)21-17(22)8-9-18(21)23/h1-10H,12H2.
What are the key properties of (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 332.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 126231804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).