2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid

C19H12F4N2O3 — CID 18989452

IUPAC2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(C/C=C/c2c(F)c(F)cc(F)c2F)c(=O)c2ccccc12
InChIInChI=1S/C19H12F4N2O3/c20-13-8-14(21)18(23)12(17(13)22)6-3-7-25-19(28)11-5-2-1-4-10(11)15(24-25)9-16(26)27/h1-6,8H,7,9H2,(H,26,27)/b6-3+
InChIKeyZJINMULXZIFXIV-ZZXKWVIFSA-N
MW392.31 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid (PubChem CID 18989452) has the molecular formula C19H12F4N2O3 and a molecular weight of 392.31 g/mol. Its IUPAC name is 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
PubChem CID18989452
Molecular FormulaC19H12F4N2O3
Molecular Weight392.31 g/mol
Exact Mass392.08
IUPAC Name2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(C/C=C/c2c(F)c(F)cc(F)c2F)c(=O)c2ccccc12
InChIInChI=1S/C19H12F4N2O3/c20-13-8-14(21)18(23)12(17(13)22)6-3-7-25-19(28)11-5-2-1-4-10(11)15(24-25)9-16(26)27/h1-6,8H,7,9H2,(H,26,27)/b6-3+
InChIKeyZJINMULXZIFXIV-ZZXKWVIFSA-N
XLogP3.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.29
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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Related Compounds

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
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2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
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2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
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2-[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]acetic acid
CID 153189612
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
CID 43398131
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
3-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid
CID 46175680
2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 147712250
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810788
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid (CID 18989452) is 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(C/C=C/c2c(F)c(F)cc(F)c2F)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
The InChIKey is ZJINMULXZIFXIV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H12F4N2O3/c20-13-8-14(21)18(23)12(17(13)22)6-3-7-25-19(28)11-5-2-1-4-10(11)15(24-25)9-16(26)27/h1-6,8H,7,9H2,(H,26,27)/b6-3+.
What are the key properties of 2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid has a molecular weight of 392.31 g/mol, XLogP of 3.29, 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-[(E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 18989452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).