(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C24H28N2O2 — CID 178159399

IUPAC(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCCOc1ccc2c(c1)CC/C(=C\c1ccc(N3CCN(C)CC3)cc1)C2=O
InChIInChI=1S/C24H28N2O2/c1-3-28-22-10-11-23-19(17-22)6-7-20(24(23)27)16-18-4-8-21(9-5-18)26-14-12-25(2)13-15-26/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3/b20-16+
InChIKeyPBOUAFYOOPNRKI-CAPFRKAQSA-N
MW376.50 g/mol
LogP4.05
Rot. Bonds4

About (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 178159399) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID178159399
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCCOc1ccc2c(c1)CC/C(=C\c1ccc(N3CCN(C)CC3)cc1)C2=O
InChIInChI=1S/C24H28N2O2/c1-3-28-22-10-11-23-19(17-22)6-7-20(24(23)27)16-18-4-8-21(9-5-18)26-14-12-25(2)13-15-26/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3/b20-16+
InChIKeyPBOUAFYOOPNRKI-CAPFRKAQSA-N
XLogP4.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 178159399) is (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is CCOc1ccc2c(c1)CC/C(=C\c1ccc(N3CCN(C)CC3)cc1)C2=O.
What is the InChIKey of (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is PBOUAFYOOPNRKI-CAPFRKAQSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-3-28-22-10-11-23-19(17-22)6-7-20(24(23)27)16-18-4-8-21(9-5-18)26-14-12-25(2)13-15-26/h4-5,8-11,16-17H,3,6-7,12-15H2,1-2H3/b20-16+.
What are the key properties of (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 376.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 178159399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).