5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid

C23H21NO4 — CID 2812801

IUPAC5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H21NO4/c25-22(15-18(16-23(26)27)17-7-3-1-4-8-17)24-19-11-13-21(14-12-19)28-20-9-5-2-6-10-20/h1-14,18H,15-16H2,(H,24,25)(H,26,27)
InChIKeyKNFZVFGMMDEDHN-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.07
Rot. Bonds8

About 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid

5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid (PubChem CID 2812801) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid
PubChem CID2812801
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H21NO4/c25-22(15-18(16-23(26)27)17-7-3-1-4-8-17)24-19-11-13-21(14-12-19)28-20-9-5-2-6-10-20/h1-14,18H,15-16H2,(H,24,25)(H,26,27)
InChIKeyKNFZVFGMMDEDHN-UHFFFAOYSA-N
XLogP5.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid?
The IUPAC name of 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid (CID 2812801) is 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid.
What is the SMILES notation for 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid?
The canonical SMILES for 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid is O=C(O)CC(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid?
The InChIKey is KNFZVFGMMDEDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c25-22(15-18(16-23(26)27)17-7-3-1-4-8-17)24-19-11-13-21(14-12-19)28-20-9-5-2-6-10-20/h1-14,18H,15-16H2,(H,24,25)(H,26,27).
What are the key properties of 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid?
5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid has a molecular weight of 375.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid is sourced from PubChem (CID 2812801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).