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

C23H22FNO4 — CID 19778138

IUPAC(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
SMILESCC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H22FNO4/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/h3-12,14,17,26H,13H2,1-2H3,(H,27,28)/b12-11+
InChIKeyRMBRYXOFQPBFMG-VAWYXSNFSA-N
MW395.43 g/mol
LogP4.24
Rot. Bonds6

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

(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid (PubChem CID 19778138) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
PubChem CID19778138
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
SMILESCC(C)n1c(-c2ccc(F)cc2)c(/C=C/C(O)CC(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H22FNO4/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/h3-12,14,17,26H,13H2,1-2H3,(H,27,28)/b12-11+
InChIKeyRMBRYXOFQPBFMG-VAWYXSNFSA-N
XLogP4.24
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-hydroxypent-4-enoic acid?
The IUPAC name of (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid (CID 19778138) is (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid.
What is the SMILES notation for (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid?
The canonical SMILES for (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-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-hydroxypent-4-enoic acid?
The InChIKey is RMBRYXOFQPBFMG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H22FNO4/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/h3-12,14,17,26H,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-hydroxypent-4-enoic acid?
(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid has a molecular weight of 395.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 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-hydroxypent-4-enoic acid is sourced from PubChem (CID 19778138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).