2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid

C14H13FN2O5 — CID 142710325

IUPAC2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
SMILESCCOC(=O)Cc1nn(CC(=O)O)c(=O)c2c(F)cccc12
InChIInChI=1S/C14H13FN2O5/c1-2-22-12(20)6-10-8-4-3-5-9(15)13(8)14(21)17(16-10)7-11(18)19/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyUAVYWQFVKZGRDT-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.73
Rot. Bonds5

About 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid

2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid (PubChem CID 142710325) has the molecular formula C14H13FN2O5 and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
PubChem CID142710325
Molecular FormulaC14H13FN2O5
Molecular Weight308.27 g/mol
Exact Mass308.08
IUPAC Name2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
SMILESCCOC(=O)Cc1nn(CC(=O)O)c(=O)c2c(F)cccc12
InChIInChI=1S/C14H13FN2O5/c1-2-22-12(20)6-10-8-4-3-5-9(15)13(8)14(21)17(16-10)7-11(18)19/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyUAVYWQFVKZGRDT-UHFFFAOYSA-N
XLogP0.73
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate
CID 142710332
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-(4-fluoro-3-methylindazol-2-yl)acetic acid
CID 84722585
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate
CID 69338286
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate
CID 57481633

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid (CID 142710325) is 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid is CCOC(=O)Cc1nn(CC(=O)O)c(=O)c2c(F)cccc12.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is UAVYWQFVKZGRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c1-2-22-12(20)6-10-8-4-3-5-9(15)13(8)14(21)17(16-10)7-11(18)19/h3-5H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid?
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 308.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 142710325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).