3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine

C63H60N4O5 — CID 166571502

About 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine

3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 166571502) has the molecular formula C63H60N4O5 and a molecular weight of 953.20 g/mol. Its IUPAC name is 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 166571502
• Molecular Formula: C63H60N4O5
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.46
• IUPAC Name: 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine
• SMILES: C=CCc1cc(-c2cc(CC=C)c3c(c2)CN(c2ccc(Oc4ccc(N5COc6c(CC=C)cc(-c7cc(CC=C)c8c(c7)CN(c7ccccc7)CO8)cc6C5)cc4)cc2)CO3)cc2c1OCN(C)C2
• InChI: InChI=1S/C63H60N4O5/c1-6-13-43-27-47(31-51-35-64(5)39-68-60(43)51)48-28-44(14-7-2)62-53(32-48)37-66(41-70-62)56-19-23-58(24-20-56)72-59-25-21-57(22-26-59)67-38-54-34-50(30-46(16-9-4)63(54)71-42-67)49-29-45(15-8-3)61-52(33-49)36-65(40-69-61)55-17-11-10-12-18-55/h6-12,17-34H,1-4,13-16,35-42H2,5H3
• InChIKey: BKJJCJXXPNFDAI-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 59.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine (CID 166571502) is 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine is C=CCc1cc(-c2cc(CC=C)c3c(c2)CN(c2ccc(Oc4ccc(N5COc6c(CC=C)cc(-c7cc(CC=C)c8c(c7)CN(c7ccccc7)CO8)cc6C5)cc4)cc2)CO3)cc2c1OCN(C)C2.

What is the InChIKey of 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

The InChIKey is BKJJCJXXPNFDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N4O5/c1-6-13-43-27-47(31-51-35-64(5)39-68-60(43)51)48-28-44(14-7-2)62-53(32-48)37-66(41-70-62)56-19-23-58(24-20-56)72-59-25-21-57(22-26-59)67-38-54-34-50(30-46(16-9-4)63(54)71-42-67)49-29-45(15-8-3)61-52(33-49)36-65(40-69-61)55-17-11-10-12-18-55/h6-12,17-34H,1-4,13-16,35-42H2,5H3.

What are the key properties of 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 953.20 g/mol, XLogP of 13.58, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[3-[4-[4-[6-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl]-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 166571502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).