4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid

C18H19NO4 — CID 22616574

IUPAC4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
SMILESNC(=O)COc1ccc(CCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C18H19NO4/c19-17(20)12-23-16-10-9-13(5-4-8-18(21)22)11-15(16)14-6-2-1-3-7-14/h1-3,6-7,9-11H,4-5,8,12H2,(H2,19,20)(H,21,22)
InChIKeyMNYAFZNGUZXNMP-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.62
Rot. Bonds8

About 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid

4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid (PubChem CID 22616574) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
PubChem CID22616574
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
SMILESNC(=O)COc1ccc(CCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C18H19NO4/c19-17(20)12-23-16-10-9-13(5-4-8-18(21)22)11-15(16)14-6-2-1-3-7-14/h1-3,6-7,9-11H,4-5,8,12H2,(H2,19,20)(H,21,22)
InChIKeyMNYAFZNGUZXNMP-UHFFFAOYSA-N
XLogP2.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid?
The IUPAC name of 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid (CID 22616574) is 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid.
What is the SMILES notation for 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid?
The canonical SMILES for 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid is NC(=O)COc1ccc(CCCC(=O)O)cc1-c1ccccc1.
What is the InChIKey of 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid?
The InChIKey is MNYAFZNGUZXNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c19-17(20)12-23-16-10-9-13(5-4-8-18(21)22)11-15(16)14-6-2-1-3-7-14/h1-3,6-7,9-11H,4-5,8,12H2,(H2,19,20)(H,21,22).
What are the key properties of 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid?
4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid is sourced from PubChem (CID 22616574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).