prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C33H38N2O6 — CID 4137510

About prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 4137510) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 4137510
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCOCC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H38N2O6/c1-2-17-39-33(37)34-21-28-5-3-4-6-30(28)25-11-13-27(14-12-25)32-40-29(22-35-15-18-38-19-16-35)20-31(41-32)26-9-7-24(23-36)8-10-26/h2-14,29,31-32,36H,1,15-23H2,(H,34,37)
• InChIKey: PFZJMUZSYORNFZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 4137510) is prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCOCC3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The InChIKey is PFZJMUZSYORNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-2-17-39-33(37)34-21-28-5-3-4-6-30(28)25-11-13-27(14-12-25)32-40-29(22-35-15-18-38-19-16-35)20-31(41-32)26-9-7-24(23-36)8-10-26/h2-14,29,31-32,36H,1,15-23H2,(H,34,37).

What are the key properties of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 4137510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).