1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea

C25H25BrN2O5 — CID 155523239

About 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea

1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea (PubChem CID 155523239) has the molecular formula C25H25BrN2O5 and a molecular weight of 513.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
• PubChem CID: 155523239
• Molecular Formula: C25H25BrN2O5
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.09
• IUPAC Name: 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C25H25BrN2O5/c1-30-21-11-10-16(8-9-17-13-22(31-2)24(33-4)23(14-17)32-3)12-20(21)28-25(29)27-19-7-5-6-18(26)15-19/h5-15H,1-4H3,(H2,27,28,29)/b9-8-
• InChIKey: BTIZBIYFMXKPJT-HJWRWDBZSA-N
• XLogP: 6.30
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?

The IUPAC name of 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea (CID 155523239) is 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea.

What is the SMILES notation for 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?

The canonical SMILES for 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)Nc1cccc(Br)c1.

What is the InChIKey of 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?

The InChIKey is BTIZBIYFMXKPJT-HJWRWDBZSA-N. The full InChI is InChI=1S/C25H25BrN2O5/c1-30-21-11-10-16(8-9-17-13-22(31-2)24(33-4)23(14-17)32-3)12-20(21)28-25(29)27-19-7-5-6-18(26)15-19/h5-15H,1-4H3,(H2,27,28,29)/b9-8-.

What are the key properties of 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea?

1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea has a molecular weight of 513.39 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]urea is sourced from PubChem (CID 155523239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).