2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid

C19H13F3N2O3 — CID 54169562

IUPAC2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC=Cc2cc(F)cc(F)c2F)c(=O)c2ccccc12
InChIInChI=1S/C19H13F3N2O3/c20-12-8-11(18(22)15(21)9-12)4-3-7-24-19(27)14-6-2-1-5-13(14)16(23-24)10-17(25)26/h1-6,8-9H,7,10H2,(H,25,26)
InChIKeyOUBBPMIFHONDDF-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid (PubChem CID 54169562) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
PubChem CID54169562
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC=Cc2cc(F)cc(F)c2F)c(=O)c2ccccc12
InChIInChI=1S/C19H13F3N2O3/c20-12-8-11(18(22)15(21)9-12)4-3-7-24-19(27)14-6-2-1-5-13(14)16(23-24)10-17(25)26/h1-6,8-9H,7,10H2,(H,25,26)
InChIKeyOUBBPMIFHONDDF-UHFFFAOYSA-N
XLogP3.15
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid (CID 54169562) is 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC=Cc2cc(F)cc(F)c2F)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
The InChIKey is OUBBPMIFHONDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c20-12-8-11(18(22)15(21)9-12)4-3-7-24-19(27)14-6-2-1-5-13(14)16(23-24)10-17(25)26/h1-6,8-9H,7,10H2,(H,25,26).
What are the key properties of 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid has a molecular weight of 374.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[3-(2,3,5-trifluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 54169562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).