2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid

C22H25NO5 — CID 10500172

IUPAC2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(Oc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C22H25NO5/c1-4-23(5-2)21(24)13-16(3)17-11-12-19(20(14-17)27-15-22(25)26)28-18-9-7-6-8-10-18/h6-14H,4-5,15H2,1-3H3,(H,25,26)/b16-13+
InChIKeyYSGSJSXBWTXSSX-DTQAZKPQSA-N
MW383.44 g/mol
LogP4.21
Rot. Bonds9

About 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid (PubChem CID 10500172) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid
PubChem CID10500172
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(Oc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C22H25NO5/c1-4-23(5-2)21(24)13-16(3)17-11-12-19(20(14-17)27-15-22(25)26)28-18-9-7-6-8-10-18/h6-14H,4-5,15H2,1-3H3,(H,25,26)/b16-13+
InChIKeyYSGSJSXBWTXSSX-DTQAZKPQSA-N
XLogP4.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid (CID 10500172) is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(Oc2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid?
The InChIKey is YSGSJSXBWTXSSX-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-23(5-2)21(24)13-16(3)17-11-12-19(20(14-17)27-15-22(25)26)28-18-9-7-6-8-10-18/h6-14H,4-5,15H2,1-3H3,(H,25,26)/b16-13+.
What are the key properties of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid?
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid has a molecular weight of 383.44 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-phenoxyphenoxy]acetic acid is sourced from PubChem (CID 10500172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).