[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate

C31H29N3O6 — CID 23807691

About [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23807691) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate
• PubChem CID: 23807691
• Molecular Formula: C31H29N3O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate
• SMILES: CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c2ccccc12
• InChI: InChI=1S/C31H29N3O6/c1-2-39-27(18-19-28(36)33-25-15-9-8-14-24(25)32)29(23-16-17-26(35)22-13-7-6-12-21(22)23)40-31(38)34-30(37)20-10-4-3-5-11-20/h3-19,27,29,35H,2,32H2,1H3,(H,33,36)(H,34,37,38)/b19-18+/t27-,29-/m1/s1
• InChIKey: UWOXSFFNWGLGNV-DUWLHFNGSA-N
• XLogP: 5.34
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23807691) is [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate.

What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate?

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate is CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccc(O)c2ccccc12.

What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate?

The InChIKey is UWOXSFFNWGLGNV-DUWLHFNGSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-2-39-27(18-19-28(36)33-25-15-9-8-14-24(25)32)29(23-16-17-26(35)22-13-7-6-12-21(22)23)40-31(38)34-30(37)20-10-4-3-5-11-20/h3-19,27,29,35H,2,32H2,1H3,(H,33,36)(H,34,37,38)/b19-18+/t27-,29-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate?

[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 539.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23807691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).