3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea

C25H27BrN2O5 — CID 44536208

IUPAC3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccc(OCC(O)CN(Cc2ccccc2OC)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H27BrN2O5/c1-31-22-11-13-23(14-12-22)33-17-21(29)16-28(15-18-5-3-4-6-24(18)32-2)25(30)27-20-9-7-19(26)8-10-20/h3-14,21,29H,15-17H2,1-2H3,(H,27,30)
InChIKeyFOEMGOYOZCDHGB-UHFFFAOYSA-N
MW515.40 g/mol
LogP4.94
Rot. Bonds10

About 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea

3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea (PubChem CID 44536208) has the molecular formula C25H27BrN2O5 and a molecular weight of 515.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea
PubChem CID44536208
Molecular FormulaC25H27BrN2O5
Molecular Weight515.40 g/mol
Exact Mass514.11
IUPAC Name3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccc(OCC(O)CN(Cc2ccccc2OC)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H27BrN2O5/c1-31-22-11-13-23(14-12-22)33-17-21(29)16-28(15-18-5-3-4-6-24(18)32-2)25(30)27-20-9-7-19(26)8-10-20/h3-14,21,29H,15-17H2,1-2H3,(H,27,30)
InChIKeyFOEMGOYOZCDHGB-UHFFFAOYSA-N
XLogP4.94
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea?
The IUPAC name of 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea (CID 44536208) is 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea is COc1ccc(OCC(O)CN(Cc2ccccc2OC)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea?
The InChIKey is FOEMGOYOZCDHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5/c1-31-22-11-13-23(14-12-22)33-17-21(29)16-28(15-18-5-3-4-6-24(18)32-2)25(30)27-20-9-7-19(26)8-10-20/h3-14,21,29H,15-17H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea?
3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea has a molecular weight of 515.40 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[(2-methoxyphenyl)methyl]urea is sourced from PubChem (CID 44536208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).