[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C31H27N3O7 — CID 23808001

About [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23808001) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 23808001
• Molecular Formula: C31H27N3O7
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.18
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: Nc1ccccc1NC(=O)/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
• InChI: InChI=1S/C31H27N3O7/c32-24-8-4-5-9-25(24)34-29(36)17-16-27(40-23-6-2-1-3-7-23)30(20-10-13-22(35)14-11-20)41-31(37)33-21-12-15-26-28(18-21)39-19-38-26/h1-18,27,30,35H,19,32H2,(H,33,37)(H,34,36)/b17-16+/t27-,30-/m1/s1
• InChIKey: HSRYDNIRJVYXFL-PLNHKIIRSA-N
• XLogP: 5.64
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23808001) is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is Nc1ccccc1NC(=O)/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1.

What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The InChIKey is HSRYDNIRJVYXFL-PLNHKIIRSA-N. The full InChI is InChI=1S/C31H27N3O7/c32-24-8-4-5-9-25(24)34-29(36)17-16-27(40-23-6-2-1-3-7-23)30(20-10-13-22(35)14-11-20)41-31(37)33-21-12-15-26-28(18-21)39-19-38-26/h1-18,27,30,35H,19,32H2,(H,33,37)(H,34,36)/b17-16+/t27-,30-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 553.57 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23808001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).