(E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid

C25H24FNO6 — CID 70595167

IUPAC(E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C(CCN1CC=C(Oc2ccccc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24FNO6/c26-18-8-6-17(7-9-18)24(30)21(22(25(31)32)16-23(28)29)12-15-27-13-10-20(11-14-27)33-19-4-2-1-3-5-19/h1-10,16,21H,11-15H2,(H,28,29)(H,31,32)/b22-16+
InChIKeyHDCYAHCORQZRTH-CJLVFECKSA-N
MW453.47 g/mol
LogP3.78
Rot. Bonds10

About (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid

(E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid (PubChem CID 70595167) has the molecular formula C25H24FNO6 and a molecular weight of 453.47 g/mol. Its IUPAC name is (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid
PubChem CID70595167
Molecular FormulaC25H24FNO6
Molecular Weight453.47 g/mol
Exact Mass453.16
IUPAC Name(E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C(CCN1CC=C(Oc2ccccc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24FNO6/c26-18-8-6-17(7-9-18)24(30)21(22(25(31)32)16-23(28)29)12-15-27-13-10-20(11-14-27)33-19-4-2-1-3-5-19/h1-10,16,21H,11-15H2,(H,28,29)(H,31,32)/b22-16+
InChIKeyHDCYAHCORQZRTH-CJLVFECKSA-N
XLogP3.78
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid
CID 70595460
(E)-2-[1-(4-fluorophenyl)-4-[4-(4-methylsulfanylphenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]but-2-enedioic acid
CID 70594755
2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline
CID 70531043
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chlorophenoxy)-3,6-dihydro-2H-pyridine
CID 22752873
4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline
CID 12763891
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chlorophenoxy)-3,6-dihydro-2H-pyridine
CID 22752871
1-[2-(4-fluorophenoxy)ethyl]-4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridine
CID 18794477
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline
CID 86738025
4-fluoro-N-[1-(3-methylbutyl)piperidin-4-yl]-N-phenylbenzamide
CID 42858014
1-[4,4-bis(4-fluorophenyl)butyl]-N-phenoxy-3,6-dihydro-2H-pyridin-4-amine
CID 91380197
1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine
CID 22757218

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid (CID 70595167) is (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)C(CCN1CC=C(Oc2ccccc2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid?
The InChIKey is HDCYAHCORQZRTH-CJLVFECKSA-N. The full InChI is InChI=1S/C25H24FNO6/c26-18-8-6-17(7-9-18)24(30)21(22(25(31)32)16-23(28)29)12-15-27-13-10-20(11-14-27)33-19-4-2-1-3-5-19/h1-10,16,21H,11-15H2,(H,28,29)(H,31,32)/b22-16+.
What are the key properties of (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid?
(E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid has a molecular weight of 453.47 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(4-fluorophenyl)-1-oxo-4-(4-phenoxy-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]but-2-enedioic acid is sourced from PubChem (CID 70595167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).