2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid

C24H18F2N2O3 — CID 175551193

IUPAC2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(C(=O)O)c1nn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C24H18F2N2O3/c1-24(23(30)31,14-15-7-3-2-4-8-15)21-17-9-5-6-10-18(17)22(29)28(27-21)20-12-11-16(25)13-19(20)26/h2-13H,14H2,1H3,(H,30,31)
InChIKeyKGHVHTYITLVSQQ-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.25
Rot. Bonds5

About 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid

2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid (PubChem CID 175551193) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid
PubChem CID175551193
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(C(=O)O)c1nn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C24H18F2N2O3/c1-24(23(30)31,14-15-7-3-2-4-8-15)21-17-9-5-6-10-18(17)22(29)28(27-21)20-12-11-16(25)13-19(20)26/h2-13H,14H2,1H3,(H,30,31)
InChIKeyKGHVHTYITLVSQQ-UHFFFAOYSA-N
XLogP4.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid (CID 175551193) is 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid is CC(Cc1ccccc1)(C(=O)O)c1nn(-c2ccc(F)cc2F)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid?
The InChIKey is KGHVHTYITLVSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c1-24(23(30)31,14-15-7-3-2-4-8-15)21-17-9-5-6-10-18(17)22(29)28(27-21)20-12-11-16(25)13-19(20)26/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid?
2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid has a molecular weight of 420.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 175551193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).