5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine

C42H46N2O2 — CID 168813693

About 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine

5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 168813693) has the molecular formula C42H46N2O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 168813693
• Molecular Formula: C42H46N2O2
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.36
• IUPAC Name: 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine
• SMILES: C=CCc1ccc(C(C)(c2ccc(CC=C)c3c2CN(c2ccccc2)CO3)C2CCCCC2)c2c1OCN(c1ccccc1)C2
• InChI: InChI=1S/C42H46N2O2/c1-4-15-31-23-25-38(36-27-43(29-45-40(31)36)34-19-11-7-12-20-34)42(3,33-17-9-6-10-18-33)39-26-24-32(16-5-2)41-37(39)28-44(30-46-41)35-21-13-8-14-22-35/h4-5,7-8,11-14,19-26,33H,1-2,6,9-10,15-18,27-30H2,3H3
• InChIKey: MEHFUQJNDBPDSR-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine (CID 168813693) is 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine is C=CCc1ccc(C(C)(c2ccc(CC=C)c3c2CN(c2ccccc2)CO3)C2CCCCC2)c2c1OCN(c1ccccc1)C2.

What is the InChIKey of 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

The InChIKey is MEHFUQJNDBPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O2/c1-4-15-31-23-25-38(36-27-43(29-45-40(31)36)34-19-11-7-12-20-34)42(3,33-17-9-6-10-18-33)39-26-24-32(16-5-2)41-37(39)28-44(30-46-41)35-21-13-8-14-22-35/h4-5,7-8,11-14,19-26,33H,1-2,6,9-10,15-18,27-30H2,3H3.

What are the key properties of 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine?

5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 610.84 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-cyclohexyl-1-(3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-5-yl)ethyl]-3-phenyl-8-prop-2-enyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 168813693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).