2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid

C33H33NO4 — CID 68981794

IUPAC2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CCCNC(CC(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C33H33NO4/c35-32(36)24-38-31-21-11-10-17-27(31)20-12-22-34-30(33(37)28-18-8-3-9-19-28)23-29(25-13-4-1-5-14-25)26-15-6-2-7-16-26/h1-11,13-19,21,29-30,34H,12,20,22-24H2,(H,35,36)
InChIKeyDBCHKSIYQNSHHZ-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.15
Rot. Bonds14

About 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid

2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid (PubChem CID 68981794) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid
PubChem CID68981794
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CCCNC(CC(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C33H33NO4/c35-32(36)24-38-31-21-11-10-17-27(31)20-12-22-34-30(33(37)28-18-8-3-9-19-28)23-29(25-13-4-1-5-14-25)26-15-6-2-7-16-26/h1-11,13-19,21,29-30,34H,12,20,22-24H2,(H,35,36)
InChIKeyDBCHKSIYQNSHHZ-UHFFFAOYSA-N
XLogP6.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid (CID 68981794) is 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CCCNC(CC(c1ccccc1)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid?
The InChIKey is DBCHKSIYQNSHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4/c35-32(36)24-38-31-21-11-10-17-27(31)20-12-22-34-30(33(37)28-18-8-3-9-19-28)23-29(25-13-4-1-5-14-25)26-15-6-2-7-16-26/h1-11,13-19,21,29-30,34H,12,20,22-24H2,(H,35,36).
What are the key properties of 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid?
2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid has a molecular weight of 507.63 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(1-oxo-1,4,4-triphenylbutan-2-yl)amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 68981794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).