(3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one

C21H16N2O2 — CID 155807895

IUPAC(3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one
SMILESCc1ccc2c(c1)=C/C(=C\c1cc(-c3ccccc3)[nH]c1O)C(=O)N=2
InChIInChI=1S/C21H16N2O2/c1-13-7-8-18-15(9-13)10-16(20(24)22-18)11-17-12-19(23-21(17)25)14-5-3-2-4-6-14/h2-12,23,25H,1H3/b16-11+
InChIKeyYMIMGRWZXHKLAL-LFIBNONCSA-N
MW328.37 g/mol
LogP2.72
Rot. Bonds2

About (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one

(3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one (PubChem CID 155807895) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one
PubChem CID155807895
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one
SMILESCc1ccc2c(c1)=C/C(=C\c1cc(-c3ccccc3)[nH]c1O)C(=O)N=2
InChIInChI=1S/C21H16N2O2/c1-13-7-8-18-15(9-13)10-16(20(24)22-18)11-17-12-19(23-21(17)25)14-5-3-2-4-6-14/h2-12,23,25H,1H3/b16-11+
InChIKeyYMIMGRWZXHKLAL-LFIBNONCSA-N
XLogP2.72
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one?
The IUPAC name of (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one (CID 155807895) is (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one.
What is the SMILES notation for (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one?
The canonical SMILES for (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one is Cc1ccc2c(c1)=C/C(=C\c1cc(-c3ccccc3)[nH]c1O)C(=O)N=2.
What is the InChIKey of (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one?
The InChIKey is YMIMGRWZXHKLAL-LFIBNONCSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-13-7-8-18-15(9-13)10-16(20(24)22-18)11-17-12-19(23-21(17)25)14-5-3-2-4-6-14/h2-12,23,25H,1H3/b16-11+.
What are the key properties of (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one?
(3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one has a molecular weight of 328.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-hydroxy-5-phenyl-1H-pyrrol-3-yl)methylidene]-6-methylquinolin-2-one is sourced from PubChem (CID 155807895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).