4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C30H38N2O2 — CID 70355510

IUPAC4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1
InChIInChI=1S/C30H38N2O2/c1-2-29(24-10-6-5-7-11-24)30(25-12-16-27(33)17-13-25)26-14-18-28(19-15-26)34-23-22-32-21-9-4-3-8-20-31/h5-7,10-19,32-33H,2-4,8-9,20-23,31H2,1H3
InChIKeyQSTBDQQOGIXUHJ-UHFFFAOYSA-N
MW458.65 g/mol
LogP6.25
Rot. Bonds14

About 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 70355510) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID70355510
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1
InChIInChI=1S/C30H38N2O2/c1-2-29(24-10-6-5-7-11-24)30(25-12-16-27(33)17-13-25)26-14-18-28(19-15-26)34-23-22-32-21-9-4-3-8-20-31/h5-7,10-19,32-33H,2-4,8-9,20-23,31H2,1H3
InChIKeyQSTBDQQOGIXUHJ-UHFFFAOYSA-N
XLogP6.25
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 70355510) is 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCN)cc1)c1ccccc1.
What is the InChIKey of 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is QSTBDQQOGIXUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-2-29(24-10-6-5-7-11-24)30(25-12-16-27(33)17-13-25)26-14-18-28(19-15-26)34-23-22-32-21-9-4-3-8-20-31/h5-7,10-19,32-33H,2-4,8-9,20-23,31H2,1H3.
What are the key properties of 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 458.65 g/mol, XLogP of 6.25, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-(6-aminohexylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 70355510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).