4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid

C29H21NO5 — CID 18325226

IUPAC4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid
SMILESO=C(CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C29H21NO5/c31-25(21-14-15-27-23(16-21)22-8-4-5-9-26(22)35-27)17-24(29(33)34)30-28(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-16,24H,17H2,(H,30,32)(H,33,34)
InChIKeyDTTSJWNGBWEGJL-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.71
Rot. Bonds7

About 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid

4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid (PubChem CID 18325226) has the molecular formula C29H21NO5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid
PubChem CID18325226
Molecular FormulaC29H21NO5
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Name4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid
SMILESO=C(CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C29H21NO5/c31-25(21-14-15-27-23(16-21)22-8-4-5-9-26(22)35-27)17-24(29(33)34)30-28(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-16,24H,17H2,(H,30,32)(H,33,34)
InChIKeyDTTSJWNGBWEGJL-UHFFFAOYSA-N
XLogP5.71
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid (CID 18325226) is 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid is O=C(CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid?
The InChIKey is DTTSJWNGBWEGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO5/c31-25(21-14-15-27-23(16-21)22-8-4-5-9-26(22)35-27)17-24(29(33)34)30-28(32)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-16,24H,17H2,(H,30,32)(H,33,34).
What are the key properties of 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid?
4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid has a molecular weight of 463.49 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-4-oxo-2-[(4-phenylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 18325226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).