2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid

C23H26FNO5 — CID 10740571

IUPAC2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2F)c(OCC(=O)O)c1
InChIInChI=1S/C23H26FNO5/c1-4-25(5-2)22(26)12-16(3)17-10-11-20(21(13-17)30-15-23(27)28)29-14-18-8-6-7-9-19(18)24/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/b16-12+
InChIKeyPWUDXZVHMPCDCT-FOWTUZBSSA-N
MW415.46 g/mol
LogP4.14
Rot. Bonds10

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

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid (PubChem CID 10740571) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid
PubChem CID10740571
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2F)c(OCC(=O)O)c1
InChIInChI=1S/C23H26FNO5/c1-4-25(5-2)22(26)12-16(3)17-10-11-20(21(13-17)30-15-23(27)28)29-14-18-8-6-7-9-19(18)24/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/b16-12+
InChIKeyPWUDXZVHMPCDCT-FOWTUZBSSA-N
XLogP4.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.14
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-[(2-fluorophenyl)methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid (CID 10740571) is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2F)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid?
The InChIKey is PWUDXZVHMPCDCT-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-4-25(5-2)22(26)12-16(3)17-10-11-20(21(13-17)30-15-23(27)28)29-14-18-8-6-7-9-19(18)24/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)/b16-12+.
What are the key properties of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid?
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2-fluorophenyl)methoxy]phenoxy]acetic acid has a molecular weight of 415.46 g/mol, XLogP of 4.14, 10 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-[(2-fluorophenyl)methoxy]phenoxy]acetic acid is sourced from PubChem (CID 10740571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).