(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid

C23H20FNO4 — CID 19778188

IUPAC(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid
SMILESCC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(=O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H20FNO4/c1-14(2)25-22(15-7-9-16(24)10-8-15)19(12-11-17(26)13-21(27)28)18-5-3-4-6-20(18)23(25)29/h3-12,14H,13H2,1-2H3,(H,27,28)/b12-11+
InChIKeyFBJILGJVMORRPR-VAWYXSNFSA-N
MW393.41 g/mol
LogP4.45
Rot. Bonds6

About (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid

(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid (PubChem CID 19778188) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid
PubChem CID19778188
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid
SMILESCC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(=O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H20FNO4/c1-14(2)25-22(15-7-9-16(24)10-8-15)19(12-11-17(26)13-21(27)28)18-5-3-4-6-20(18)23(25)29/h3-12,14H,13H2,1-2H3,(H,27,28)/b12-11+
InChIKeyFBJILGJVMORRPR-VAWYXSNFSA-N
XLogP4.45
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid?
The IUPAC name of (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid (CID 19778188) is (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid.
What is the SMILES notation for (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid?
The canonical SMILES for (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid is CC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(=O)CC(=O)O)c2ccccc2c1=O.
What is the InChIKey of (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid?
The InChIKey is FBJILGJVMORRPR-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-14(2)25-22(15-7-9-16(24)10-8-15)19(12-11-17(26)13-21(27)28)18-5-3-4-6-20(18)23(25)29/h3-12,14H,13H2,1-2H3,(H,27,28)/b12-11+.
What are the key properties of (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid?
(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid has a molecular weight of 393.41 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid is sourced from PubChem (CID 19778188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).