1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C42H43N3O5 — CID 4288556

About 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 4288556) has the molecular formula C42H43N3O5 and a molecular weight of 669.82 g/mol. Its IUPAC name is 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 4288556
• Molecular Formula: C42H43N3O5
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.32
• IUPAC Name: 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1
• InChI: InChI=1S/C42H43N3O5/c1-3-23-45(2)28-39-26-40(32-17-15-30(29-46)16-18-32)50-41(49-39)35-12-8-11-34(25-35)33-10-7-9-31(24-33)27-43-42(47)44-36-19-21-38(22-20-36)48-37-13-5-4-6-14-37/h3-22,24-25,39-41,46H,1,23,26-29H2,2H3,(H2,43,44,47)
• InChIKey: ADRXXIFVSZSLOL-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 4288556) is 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)Nc4ccc(Oc5ccccc5)cc4)c3)c2)O1.

What is the InChIKey of 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is ADRXXIFVSZSLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O5/c1-3-23-45(2)28-39-26-40(32-17-15-30(29-46)16-18-32)50-41(49-39)35-12-8-11-34(25-35)33-10-7-9-31(24-33)27-43-42(47)44-36-19-21-38(22-20-36)48-37-13-5-4-6-14-37/h3-22,24-25,39-41,46H,1,23,26-29H2,2H3,(H2,43,44,47).

What are the key properties of 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 669.82 g/mol, XLogP of 8.62, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 4288556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).