1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C45H42N2O6S — CID 5061910

About 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 5061910) has the molecular formula C45H42N2O6S and a molecular weight of 738.91 g/mol. Its IUPAC name is 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 5061910
• Molecular Formula: C45H42N2O6S
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.28
• IUPAC Name: 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O1
• InChI: InChI=1S/C45H42N2O6S/c1-50-41-13-7-8-14-43(41)54-30-39-27-42(33-17-15-31(29-48)16-18-33)53-44(52-39)34-21-19-32(20-22-34)40-12-6-5-9-35(40)28-46-45(49)47-36-23-25-38(26-24-36)51-37-10-3-2-4-11-37/h2-26,39,42,44,48H,27-30H2,1H3,(H2,46,47,49)
• InChIKey: YHIXMUMNWGFYDA-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 98.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 5061910) is 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O1.

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

The InChIKey is YHIXMUMNWGFYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O6S/c1-50-41-13-7-8-14-43(41)54-30-39-27-42(33-17-15-31(29-48)16-18-33)53-44(52-39)34-21-19-32(20-22-34)40-12-6-5-9-35(40)28-46-45(49)47-36-23-25-38(26-24-36)51-37-10-3-2-4-11-37/h2-26,39,42,44,48H,27-30H2,1H3,(H2,46,47,49).

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

1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 738.91 g/mol, XLogP of 10.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 5061910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).