propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate

C25H21NO5 — CID 2787450

IUPACpropyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H21NO5/c1-2-15-31-25(30)20-9-6-10-21(16-20)26-24(29)19-13-11-18(12-14-19)23(28)22(27)17-7-4-3-5-8-17/h3-14,16H,2,15H2,1H3,(H,26,29)
InChIKeyWDFFNWWBYMPHQA-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.57
Rot. Bonds8

About propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate

propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate (PubChem CID 2787450) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
PubChem CID2787450
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namepropyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H21NO5/c1-2-15-31-25(30)20-9-6-10-21(16-20)26-24(29)19-13-11-18(12-14-19)23(28)22(27)17-7-4-3-5-8-17/h3-14,16H,2,15H2,1H3,(H,26,29)
InChIKeyWDFFNWWBYMPHQA-UHFFFAOYSA-N
XLogP4.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 19166186
butyl 3-(pyridine-4-carbonylamino)benzoate
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CID 691358
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
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CID 2787757
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
N-(3-benzamidophenyl)-4-ethylbenzamide
CID 17102471
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate?
The IUPAC name of propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate (CID 2787450) is propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate?
The canonical SMILES for propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate?
The InChIKey is WDFFNWWBYMPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-2-15-31-25(30)20-9-6-10-21(16-20)26-24(29)19-13-11-18(12-14-19)23(28)22(27)17-7-4-3-5-8-17/h3-14,16H,2,15H2,1H3,(H,26,29).
What are the key properties of propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate?
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate is sourced from PubChem (CID 2787450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).