2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol

C40H38N2O5 — CID 67803503

About 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol

2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol (PubChem CID 67803503) has the molecular formula C40H38N2O5 and a molecular weight of 626.75 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol
• PubChem CID: 67803503
• Molecular Formula: C40H38N2O5
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.28
• IUPAC Name: 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol
• SMILES: OCCOCCO.Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(O)c4)cc3)cc2)c1
• InChI: InChI=1S/C36H28N2O2.C4H10O3/c39-35-15-7-13-33(25-35)37(29-9-3-1-4-10-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)38(30-11-5-2-6-12-30)34-14-8-16-36(40)26-34;5-1-3-7-4-2-6/h1-26,39-40H;5-6H,1-4H2
• InChIKey: CQJKTAMZPKGGSK-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 96.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?

The IUPAC name of 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol (CID 67803503) is 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?

The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol is OCCOCCO.Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(O)c4)cc3)cc2)c1.

What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?

The InChIKey is CQJKTAMZPKGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2.C4H10O3/c39-35-15-7-13-33(25-35)37(29-9-3-1-4-10-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)38(30-11-5-2-6-12-30)34-14-8-16-36(40)26-34;5-1-3-7-4-2-6/h1-26,39-40H;5-6H,1-4H2.

What are the key properties of 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?

2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol has a molecular weight of 626.75 g/mol, XLogP of 8.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethanol;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol is sourced from PubChem (CID 67803503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).