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

C25H23F2NO6 — CID 70595460

IUPAC(E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C(CCN1CC=C(Oc2ccc(F)cc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F2NO6/c26-17-3-1-16(2-4-17)24(31)21(22(25(32)33)15-23(29)30)11-14-28-12-9-20(10-13-28)34-19-7-5-18(27)6-8-19/h1-9,15,21H,10-14H2,(H,29,30)(H,32,33)/b22-15+
InChIKeyMRZWPVODBUTXAT-PXLXIMEGSA-N
MW471.46 g/mol
LogP3.92
Rot. Bonds10

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

(E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid (PubChem CID 70595460) has the molecular formula C25H23F2NO6 and a molecular weight of 471.46 g/mol. Its IUPAC name is (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid
PubChem CID70595460
Molecular FormulaC25H23F2NO6
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name(E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C(CCN1CC=C(Oc2ccc(F)cc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F2NO6/c26-17-3-1-16(2-4-17)24(31)21(22(25(32)33)15-23(29)30)11-14-28-12-9-20(10-13-28)34-19-7-5-18(27)6-8-19/h1-9,15,21H,10-14H2,(H,29,30)(H,32,33)/b22-15+
InChIKeyMRZWPVODBUTXAT-PXLXIMEGSA-N
XLogP3.92
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid?
The IUPAC name of (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) is (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)C(CCN1CC=C(Oc2ccc(F)cc2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid?
The InChIKey is MRZWPVODBUTXAT-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H23F2NO6/c26-17-3-1-16(2-4-17)24(31)21(22(25(32)33)15-23(29)30)11-14-28-12-9-20(10-13-28)34-19-7-5-18(27)6-8-19/h1-9,15,21H,10-14H2,(H,29,30)(H,32,33)/b22-15+.
What are the key properties of (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid?
(E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid has a molecular weight of 471.46 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)-1-oxobutan-2-yl]but-2-enedioic acid is sourced from PubChem (CID 70595460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).