(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate

C21H12N2O4 — CID 23857076

IUPAC(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate
SMILESN#Cc1cc2ccc(OC(=O)c3ccc(-n4cccc4)cc3)cc2oc1=O
InChIInChI=1S/C21H12N2O4/c22-13-16-11-15-5-8-18(12-19(15)27-21(16)25)26-20(24)14-3-6-17(7-4-14)23-9-1-2-10-23/h1-12H
InChIKeyPXGCYYOFEGPYSK-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.67
Rot. Bonds3

About (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate

(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate (PubChem CID 23857076) has the molecular formula C21H12N2O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate
PubChem CID23857076
Molecular FormulaC21H12N2O4
Molecular Weight356.34 g/mol
Exact Mass356.08
IUPAC Name(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate
SMILESN#Cc1cc2ccc(OC(=O)c3ccc(-n4cccc4)cc3)cc2oc1=O
InChIInChI=1S/C21H12N2O4/c22-13-16-11-15-5-8-18(12-19(15)27-21(16)25)26-20(24)14-3-6-17(7-4-14)23-9-1-2-10-23/h1-12H
InChIKeyPXGCYYOFEGPYSK-UHFFFAOYSA-N
XLogP3.67
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylic acid
CID 170530389
methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
CID 66545871
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
CID 170530388
(3-carbamoyl-2-oxochromen-7-yl) 4-bromobenzoate
CID 19185849
(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
CID 58420972
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 19186075

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate?
The IUPAC name of (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate (CID 23857076) is (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate?
The canonical SMILES for (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate is N#Cc1cc2ccc(OC(=O)c3ccc(-n4cccc4)cc3)cc2oc1=O.
What is the InChIKey of (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate?
The InChIKey is PXGCYYOFEGPYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O4/c22-13-16-11-15-5-8-18(12-19(15)27-21(16)25)26-20(24)14-3-6-17(7-4-14)23-9-1-2-10-23/h1-12H.
What are the key properties of (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate?
(3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate has a molecular weight of 356.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-oxochromen-7-yl) 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 23857076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).