[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

C25H24BrN3O4 — CID 23920822

About [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23920822) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23920822
• Molecular Formula: C25H24BrN3O4
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.10
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• SMILES: C[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C25H24BrN3O4/c1-16(6-15-23(31)29-22-5-3-2-4-21(22)27)24(17-7-13-20(30)14-8-17)33-25(32)28-19-11-9-18(26)10-12-19/h2-16,24,30H,27H2,1H3,(H,28,32)(H,29,31)/b15-6+/t16-,24-/m1/s1
• InChIKey: QDXILABIGWJWQR-YEDINWQQSA-N
• XLogP: 5.86
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23920822) is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is C[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1.

What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is QDXILABIGWJWQR-YEDINWQQSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-16(6-15-23(31)29-22-5-3-2-4-21(22)27)24(17-7-13-20(30)14-8-17)33-25(32)28-19-11-9-18(26)10-12-19/h2-16,24,30H,27H2,1H3,(H,28,32)(H,29,31)/b15-6+/t16-,24-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 510.39 g/mol, XLogP of 5.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23920822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).