3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine

C35H34N2O2 — CID 162786327

About 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine

3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 162786327) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 162786327
• Molecular Formula: C35H34N2O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.26
• IUPAC Name: 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine
• SMILES: C=CCc1cc(Cc2ccc(N3COc4ccccc4C3)c(CC=C)c2)ccc1N1COc2ccccc2C1
• InChI: InChI=1S/C35H34N2O2/c1-3-9-28-20-26(15-17-32(28)36-22-30-11-5-7-13-34(30)38-24-36)19-27-16-18-33(29(21-27)10-4-2)37-23-31-12-6-8-14-35(31)39-25-37/h3-8,11-18,20-21H,1-2,9-10,19,22-25H2
• InChIKey: WMKKGRMEKFCCMK-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine (CID 162786327) is 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine is C=CCc1cc(Cc2ccc(N3COc4ccccc4C3)c(CC=C)c2)ccc1N1COc2ccccc2C1.

What is the InChIKey of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is WMKKGRMEKFCCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-3-9-28-20-26(15-17-32(28)36-22-30-11-5-7-13-34(30)38-24-36)19-27-16-18-33(29(21-27)10-4-2)37-23-31-12-6-8-14-35(31)39-25-37/h3-8,11-18,20-21H,1-2,9-10,19,22-25H2.

What are the key properties of 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine?

3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 514.67 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-prop-2-enylphenyl]methyl]-2-prop-2-enylphenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 162786327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).