(2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C30H30Cl2N2O3 — CID 95399773

About (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399773) has the molecular formula C30H30Cl2N2O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399773
• Molecular Formula: C30H30Cl2N2O3
• Molecular Weight: 537.49 g/mol
• Exact Mass: 536.16
• IUPAC Name: (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: CCN(CC)c1ccc(/C=C2/Oc3c4c(cc(C)c3C2=O)OCN(CCc2ccc(Cl)cc2Cl)C4)cc1
• InChI: InChI=1S/C30H30Cl2N2O3/c1-4-34(5-2)23-10-6-20(7-11-23)15-27-29(35)28-19(3)14-26-24(30(28)37-27)17-33(18-36-26)13-12-21-8-9-22(31)16-25(21)32/h6-11,14-16H,4-5,12-13,17-18H2,1-3H3/b27-15+
• InChIKey: JEKPMLBGUBSZCQ-JFLMPSFJSA-N
• XLogP: 7.16
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399773) is (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

What is the SMILES notation for (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The canonical SMILES for (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is CCN(CC)c1ccc(/C=C2/Oc3c4c(cc(C)c3C2=O)OCN(CCc2ccc(Cl)cc2Cl)C4)cc1.

What is the InChIKey of (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is JEKPMLBGUBSZCQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3/c1-4-34(5-2)23-10-6-20(7-11-23)15-27-29(35)28-19(3)14-26-24(30(28)37-27)17-33(18-36-26)13-12-21-8-9-22(31)16-25(21)32/h6-11,14-16H,4-5,12-13,17-18H2,1-3H3/b27-15+.

What are the key properties of (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

(2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 537.49 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).