1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C28H33NO6 — CID 45193082

About 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 45193082) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• PubChem CID: 45193082
• Molecular Formula: C28H33NO6
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.23
• IUPAC Name: 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• SMILES: COc1cc(OC)c(CN2CCOc3ccc(C(C)(O)COc4ccccc4)cc3C2)c(OC)c1
• InChI: InChI=1S/C28H33NO6/c1-28(30,19-35-22-8-6-5-7-9-22)21-10-11-25-20(14-21)17-29(12-13-34-25)18-24-26(32-3)15-23(31-2)16-27(24)33-4/h5-11,14-16,30H,12-13,17-19H2,1-4H3
• InChIKey: QGAMWVJZRWNCJB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

The IUPAC name of 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 45193082) is 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

What is the SMILES notation for 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

The canonical SMILES for 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is COc1cc(OC)c(CN2CCOc3ccc(C(C)(O)COc4ccccc4)cc3C2)c(OC)c1.

What is the InChIKey of 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

The InChIKey is QGAMWVJZRWNCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-28(30,19-35-22-8-6-5-7-9-22)21-10-11-25-20(14-21)17-29(12-13-34-25)18-24-26(32-3)15-23(31-2)16-27(24)33-4/h5-11,14-16,30H,12-13,17-19H2,1-4H3.

What are the key properties of 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?

1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 479.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 45193082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).