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

C34H31NO5 — CID 95399723

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

(2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399723) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399723
• Molecular Formula: C34H31NO5
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: COc1ccc(CCN2COc3cc(C)c4c(c3C2)O/C(=C/c2ccc(-c3ccccc3)cc2)C4=O)cc1OC
• InChI: InChI=1S/C34H31NO5/c1-22-17-29-27(20-35(21-39-29)16-15-24-11-14-28(37-2)30(18-24)38-3)34-32(22)33(36)31(40-34)19-23-9-12-26(13-10-23)25-7-5-4-6-8-25/h4-14,17-19H,15-16,20-21H2,1-3H3/b31-19+
• InChIKey: JKKYJCMUCIVYAW-ZCTHSVRISA-N
• XLogP: 6.69
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399723) is (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

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

The canonical SMILES for (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1ccc(CCN2COc3cc(C)c4c(c3C2)O/C(=C/c2ccc(-c3ccccc3)cc2)C4=O)cc1OC.

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

The InChIKey is JKKYJCMUCIVYAW-ZCTHSVRISA-N. The full InChI is InChI=1S/C34H31NO5/c1-22-17-29-27(20-35(21-39-29)16-15-24-11-14-28(37-2)30(18-24)38-3)34-32(22)33(36)31(40-34)19-23-9-12-26(13-10-23)25-7-5-4-6-8-25/h4-14,17-19H,15-16,20-21H2,1-3H3/b31-19+.

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

(2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 533.62 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-8-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-[(4-phenylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).