(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid

C25H24FNO5 — CID 19778174

IUPAC(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(O)CC(=O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C25H24FNO5/c1-15(2)27-24(16-7-9-17(26)10-8-16)21(20-5-3-4-6-22(20)25(27)32)12-11-18(28)13-19(29)14-23(30)31/h3-12,15,18,28H,13-14H2,1-2H3,(H,30,31)/b12-11+
InChIKeyJZXYAHNCCQDVKJ-VAWYXSNFSA-N
MW437.47 g/mol
LogP4.20
Rot. Bonds8

About (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid

(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 19778174) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID19778174
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(O)CC(=O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C25H24FNO5/c1-15(2)27-24(16-7-9-17(26)10-8-16)21(20-5-3-4-6-22(20)25(27)32)12-11-18(28)13-19(29)14-23(30)31/h3-12,15,18,28H,13-14H2,1-2H3,(H,30,31)/b12-11+
InChIKeyJZXYAHNCCQDVKJ-VAWYXSNFSA-N
XLogP4.20
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 19778174) is (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid is CC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(O)CC(=O)CC(=O)O)c2ccccc2c1=O.
What is the InChIKey of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is JZXYAHNCCQDVKJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-15(2)27-24(16-7-9-17(26)10-8-16)21(20-5-3-4-6-22(20)25(27)32)12-11-18(28)13-19(29)14-23(30)31/h3-12,15,18,28H,13-14H2,1-2H3,(H,30,31)/b12-11+.
What are the key properties of (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 437.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 19778174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).