1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione

C36H27NO4 — CID 59971017

About 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione

1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione (PubChem CID 59971017) has the molecular formula C36H27NO4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
• PubChem CID: 59971017
• Molecular Formula: C36H27NO4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.19
• IUPAC Name: 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
• SMILES: Nc1c(Oc2ccc(CCc3ccc(C=Cc4ccccc4)cc3)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C36H27NO4/c37-34-31(22-30(38)32-33(34)36(40)29-9-5-4-8-28(29)35(32)39)41-27-20-18-26(19-21-27)17-16-25-14-12-24(13-15-25)11-10-23-6-2-1-3-7-23/h1-15,18-22,38H,16-17,37H2
• InChIKey: SLZKBZQBPNHGKZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione?

The IUPAC name of 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione (CID 59971017) is 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione.

What is the SMILES notation for 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione?

The canonical SMILES for 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione is Nc1c(Oc2ccc(CCc3ccc(C=Cc4ccccc4)cc3)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione?

The InChIKey is SLZKBZQBPNHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO4/c37-34-31(22-30(38)32-33(34)36(40)29-9-5-4-8-28(29)35(32)39)41-27-20-18-26(19-21-27)17-16-25-14-12-24(13-15-25)11-10-23-6-2-1-3-7-23/h1-15,18-22,38H,16-17,37H2.

What are the key properties of 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione?

1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione has a molecular weight of 537.62 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione is sourced from PubChem (CID 59971017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).