4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid

C25H21NO7 — CID 57178092

IUPAC4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid
SMILESO=C(CNC(=O)c1ccccc1)OC(=O)C(c1ccc(O)cc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C25H21NO7/c27-19-13-11-17(12-14-19)22(21(24(30)31)16-7-3-1-4-8-16)25(32)33-20(28)15-26-23(29)18-9-5-2-6-10-18/h1-14,21-22,27H,15H2,(H,26,29)(H,30,31)
InChIKeyNTUKCAVXIMWFMB-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.84
Rot. Bonds8

About 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid

4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid (PubChem CID 57178092) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid
PubChem CID57178092
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid
SMILESO=C(CNC(=O)c1ccccc1)OC(=O)C(c1ccc(O)cc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C25H21NO7/c27-19-13-11-17(12-14-19)22(21(24(30)31)16-7-3-1-4-8-16)25(32)33-20(28)15-26-23(29)18-9-5-2-6-10-18/h1-14,21-22,27H,15H2,(H,26,29)(H,30,31)
InChIKeyNTUKCAVXIMWFMB-UHFFFAOYSA-N
XLogP2.84
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid (CID 57178092) is 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid is O=C(CNC(=O)c1ccccc1)OC(=O)C(c1ccc(O)cc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid?
The InChIKey is NTUKCAVXIMWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c27-19-13-11-17(12-14-19)22(21(24(30)31)16-7-3-1-4-8-16)25(32)33-20(28)15-26-23(29)18-9-5-2-6-10-18/h1-14,21-22,27H,15H2,(H,26,29)(H,30,31).
What are the key properties of 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid?
4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid has a molecular weight of 447.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzamidoacetyl)oxy-3-(4-hydroxyphenyl)-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 57178092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).