2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid

C22H27NO4 — CID 10547079

IUPAC2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O
InChIInChI=1S/C22H27NO4/c1-4-5-6-20(22(25)26)27-19-9-7-17(8-10-19)14-21(24)23-18-12-15(2)11-16(3)13-18/h7-13,20H,4-6,14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyZBRSPXQWNWUBRN-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.51
Rot. Bonds9

About 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid

2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid (PubChem CID 10547079) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid
PubChem CID10547079
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O
InChIInChI=1S/C22H27NO4/c1-4-5-6-20(22(25)26)27-19-9-7-17(8-10-19)14-21(24)23-18-12-15(2)11-16(3)13-18/h7-13,20H,4-6,14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyZBRSPXQWNWUBRN-UHFFFAOYSA-N
XLogP4.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid?
The IUPAC name of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid (CID 10547079) is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid?
The canonical SMILES for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid is CCCCC(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid?
The InChIKey is ZBRSPXQWNWUBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-5-6-20(22(25)26)27-19-9-7-17(8-10-19)14-21(24)23-18-12-15(2)11-16(3)13-18/h7-13,20H,4-6,14H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid?
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 10547079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).