2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid

C19H14F3NO4 — CID 10022450

IUPAC2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H14F3NO4/c20-19(21,22)12-7-5-11(6-8-12)10-23-17(26)14-4-2-1-3-13(14)15(18(23)27)9-16(24)25/h1-8,15H,9-10H2,(H,24,25)
InChIKeyQEISRRCLFIVFMK-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.45
Rot. Bonds4

About 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid

2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid (PubChem CID 10022450) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid
PubChem CID10022450
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Name2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H14F3NO4/c20-19(21,22)12-7-5-11(6-8-12)10-23-17(26)14-4-2-1-3-13(14)15(18(23)27)9-16(24)25/h1-8,15H,9-10H2,(H,24,25)
InChIKeyQEISRRCLFIVFMK-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid (CID 10022450) is 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid?
The InChIKey is QEISRRCLFIVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c20-19(21,22)12-7-5-11(6-8-12)10-23-17(26)14-4-2-1-3-13(14)15(18(23)27)9-16(24)25/h1-8,15H,9-10H2,(H,24,25).
What are the key properties of 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid?
2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid has a molecular weight of 377.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 10022450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).