3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione

C18H19NO2 — CID 2313209

IUPAC3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O
InChIInChI=1S/C18H19NO2/c1-12-10-16(11-18(14(3)20)15(4)21)13(2)19(12)17-8-6-5-7-9-17/h5-11H,1-4H3
InChIKeyAPAFUBNYPTZFPW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.66
Rot. Bonds4

About 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione

3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione (PubChem CID 2313209) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
PubChem CID2313209
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O
InChIInChI=1S/C18H19NO2/c1-12-10-16(11-18(14(3)20)15(4)21)13(2)19(12)17-8-6-5-7-9-17/h5-11H,1-4H3
InChIKeyAPAFUBNYPTZFPW-UHFFFAOYSA-N
XLogP3.66
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione (CID 2313209) is 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione is CC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O.
What is the InChIKey of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione?
The InChIKey is APAFUBNYPTZFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-10-16(11-18(14(3)20)15(4)21)13(2)19(12)17-8-6-5-7-9-17/h5-11H,1-4H3.
What are the key properties of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione?
3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione has a molecular weight of 281.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 2313209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).