ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate

C20H18FNO4 — CID 132607609

IUPACethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
SMILESCCOC(=O)C(O)(/C=C/c1ccc(F)cc1)C1C(=O)Nc2ccccc21
InChIInChI=1S/C20H18FNO4/c1-2-26-19(24)20(25,12-11-13-7-9-14(21)10-8-13)17-15-5-3-4-6-16(15)22-18(17)23/h3-12,17,25H,2H2,1H3,(H,22,23)/b12-11+
InChIKeyRMYHJKPQYHUGNI-VAWYXSNFSA-N
MW355.37 g/mol
LogP2.87
Rot. Bonds5

About ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate

ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate (PubChem CID 132607609) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
PubChem CID132607609
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Nameethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
SMILESCCOC(=O)C(O)(/C=C/c1ccc(F)cc1)C1C(=O)Nc2ccccc21
InChIInChI=1S/C20H18FNO4/c1-2-26-19(24)20(25,12-11-13-7-9-14(21)10-8-13)17-15-5-3-4-6-16(15)22-18(17)23/h3-12,17,25H,2H2,1H3,(H,22,23)/b12-11+
InChIKeyRMYHJKPQYHUGNI-VAWYXSNFSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
The IUPAC name of ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate (CID 132607609) is ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate.
What is the SMILES notation for ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
The canonical SMILES for ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate is CCOC(=O)C(O)(/C=C/c1ccc(F)cc1)C1C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
The InChIKey is RMYHJKPQYHUGNI-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-2-26-19(24)20(25,12-11-13-7-9-14(21)10-8-13)17-15-5-3-4-6-16(15)22-18(17)23/h3-12,17,25H,2H2,1H3,(H,22,23)/b12-11+.
What are the key properties of ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate?
ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate has a molecular weight of 355.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate is sourced from PubChem (CID 132607609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).