(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione

C19H19NO2 — CID 5388563

IUPAC(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-14(21)18(19(22)16-7-5-4-6-8-16)13-15-9-11-17(12-10-15)20(2)3/h4-13H,1-3H3/b18-13-
InChIKeyFKIAMBAPWGKHRW-AQTBWJFISA-N
MW293.37 g/mol
LogP3.61
Rot. Bonds5

About (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione

(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione (PubChem CID 5388563) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione
PubChem CID5388563
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-14(21)18(19(22)16-7-5-4-6-8-16)13-15-9-11-17(12-10-15)20(2)3/h4-13H,1-3H3/b18-13-
InChIKeyFKIAMBAPWGKHRW-AQTBWJFISA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione?
The IUPAC name of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione (CID 5388563) is (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione is CC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione?
The InChIKey is FKIAMBAPWGKHRW-AQTBWJFISA-N. The full InChI is InChI=1S/C19H19NO2/c1-14(21)18(19(22)16-7-5-4-6-8-16)13-15-9-11-17(12-10-15)20(2)3/h4-13H,1-3H3/b18-13-.
What are the key properties of (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione?
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione has a molecular weight of 293.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 5388563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).