1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

C45H40N6O6S — CID 4120866

About 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea

1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 4120866) has the molecular formula C45H40N6O6S and a molecular weight of 792.92 g/mol. Its IUPAC name is 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 4120866
• Molecular Formula: C45H40N6O6S
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.27
• IUPAC Name: 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(NCc1cccc(-c2ccc(C3OC(CSc4nnnn4-c4ccc(O)cc4)CC(c4ccc(CO)cc4)O3)cc2)c1)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C45H40N6O6S/c52-28-30-9-11-33(12-10-30)42-26-41(29-58-45-48-49-50-51(45)37-19-21-38(53)22-20-37)56-43(57-42)34-15-13-32(14-16-34)35-6-4-5-31(25-35)27-46-44(54)47-36-17-23-40(24-18-36)55-39-7-2-1-3-8-39/h1-25,41-43,52-53H,26-29H2,(H2,46,47,54)
• InChIKey: VJJQJJVDFDOWBJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 152.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 4120866) is 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is O=C(NCc1cccc(-c2ccc(C3OC(CSc4nnnn4-c4ccc(O)cc4)CC(c4ccc(CO)cc4)O3)cc2)c1)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is VJJQJJVDFDOWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N6O6S/c52-28-30-9-11-33(12-10-30)42-26-41(29-58-45-48-49-50-51(45)37-19-21-38(53)22-20-37)56-43(57-42)34-15-13-32(14-16-34)35-6-4-5-31(25-35)27-46-44(54)47-36-17-23-40(24-18-36)55-39-7-2-1-3-8-39/h1-25,41-43,52-53H,26-29H2,(H2,46,47,54).

What are the key properties of 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea?

1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 792.92 g/mol, XLogP of 8.98, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 4120866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).