2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid

C33H33NO4 — CID 57400864

IUPAC2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C33H33NO4/c35-32(36)25-38-30-20-10-12-26(24-30)13-11-22-34(33(37)29-18-8-3-9-19-29)23-21-31(27-14-4-1-5-15-27)28-16-6-2-7-17-28/h1-10,12,14-20,24,31H,11,13,21-23,25H2,(H,35,36)
InChIKeyZZXUPECLXIJHQB-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.45
Rot. Bonds13

About 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid

2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid (PubChem CID 57400864) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid
PubChem CID57400864
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C33H33NO4/c35-32(36)25-38-30-20-10-12-26(24-30)13-11-22-34(33(37)29-18-8-3-9-19-29)23-21-31(27-14-4-1-5-15-27)28-16-6-2-7-17-28/h1-10,12,14-20,24,31H,11,13,21-23,25H2,(H,35,36)
InChIKeyZZXUPECLXIJHQB-UHFFFAOYSA-N
XLogP6.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid (CID 57400864) is 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid?
The InChIKey is ZZXUPECLXIJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4/c35-32(36)25-38-30-20-10-12-26(24-30)13-11-22-34(33(37)29-18-8-3-9-19-29)23-21-31(27-14-4-1-5-15-27)28-16-6-2-7-17-28/h1-10,12,14-20,24,31H,11,13,21-23,25H2,(H,35,36).
What are the key properties of 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid?
2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid has a molecular weight of 507.63 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[benzoyl(3,3-diphenylpropyl)amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 57400864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).