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

C20H23NO4 — CID 22616533

IUPAC4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid
SMILESCN(C)C(=O)COc1ccc(CCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C20H23NO4/c1-21(2)19(22)14-25-18-12-11-15(7-6-10-20(23)24)13-17(18)16-8-4-3-5-9-16/h3-5,8-9,11-13H,6-7,10,14H2,1-2H3,(H,23,24)
InChIKeyDZSUUJJXMCEOJL-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.23
Rot. Bonds8

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

4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid (PubChem CID 22616533) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid
PubChem CID22616533
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid
SMILESCN(C)C(=O)COc1ccc(CCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C20H23NO4/c1-21(2)19(22)14-25-18-12-11-15(7-6-10-20(23)24)13-17(18)16-8-4-3-5-9-16/h3-5,8-9,11-13H,6-7,10,14H2,1-2H3,(H,23,24)
InChIKeyDZSUUJJXMCEOJL-UHFFFAOYSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid?
The IUPAC name of 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid (CID 22616533) is 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid is CN(C)C(=O)COc1ccc(CCCC(=O)O)cc1-c1ccccc1.
What is the InChIKey of 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid?
The InChIKey is DZSUUJJXMCEOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21(2)19(22)14-25-18-12-11-15(7-6-10-20(23)24)13-17(18)16-8-4-3-5-9-16/h3-5,8-9,11-13H,6-7,10,14H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid?
4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid is sourced from PubChem (CID 22616533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).