propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate

C28H31NO4 — CID 53266643

IUPACpropyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H31NO4/c1-5-19-32-27(31)21-11-15-24(16-12-21)29-26(30)20(2)33-25-17-13-23(14-18-25)28(3,4)22-9-7-6-8-10-22/h6-18,20H,5,19H2,1-4H3,(H,29,30)
InChIKeyUOYGEJPITHNGDU-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.99
Rot. Bonds9

About propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate

propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate (PubChem CID 53266643) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate
PubChem CID53266643
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Namepropyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H31NO4/c1-5-19-32-27(31)21-11-15-24(16-12-21)29-26(30)20(2)33-25-17-13-23(14-18-25)28(3,4)22-9-7-6-8-10-22/h6-18,20H,5,19H2,1-4H3,(H,29,30)
InChIKeyUOYGEJPITHNGDU-UHFFFAOYSA-N
XLogP5.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate
CID 9297307
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
propyl 4-(2-benzamidopropanoylamino)benzoate
CID 55339167
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
propan-2-yl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203456
(2S)-2-(4-tert-butylphenoxy)-N-(4-ethylphenyl)propanamide
CID 7703328
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate?
The IUPAC name of propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate (CID 53266643) is propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate.
What is the SMILES notation for propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate?
The canonical SMILES for propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(C)(C)c3ccccc3)cc2)cc1.
What is the InChIKey of propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate?
The InChIKey is UOYGEJPITHNGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-19-32-27(31)21-11-15-24(16-12-21)29-26(30)20(2)33-25-17-13-23(14-18-25)28(3,4)22-9-7-6-8-10-22/h6-18,20H,5,19H2,1-4H3,(H,29,30).
What are the key properties of propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate?
propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate has a molecular weight of 445.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate is sourced from PubChem (CID 53266643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).