3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid

C17H13FN2O4 — CID 2415562

IUPAC3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCOc2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C17H13FN2O4/c18-13-7-3-4-8-14(13)24-10-9-20-16(21)12-6-2-1-5-11(12)15(19-20)17(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeySLJNIFDJWGCLGI-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2415562) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2415562
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCOc2ccccc2F)c(=O)c2ccccc12
InChIInChI=1S/C17H13FN2O4/c18-13-7-3-4-8-14(13)24-10-9-20-16(21)12-6-2-1-5-11(12)15(19-20)17(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeySLJNIFDJWGCLGI-UHFFFAOYSA-N
XLogP2.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-Ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2439224
3-[2-(3-Chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2565486
3-[(5-Fluoro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 7998995
4-oxo-N-(2-phenoxyethyl)-3,4-dihydro-1-phthalazinecarboxamide
CID 1811567
3-[2-(2,6-Dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549464
3-methyl-4-oxo-N-(2-phenoxyethyl)-3,4-dihydrophthalazine-1-carboxamide
CID 4822256
2-(2-phenoxyethyl)-1(2H)-phthalazinone
CID 803124
4-(6-Fluoro-3-methyl-4-oxo-1-benzopyran-2-yl)-2-methyl-1-phthalazinone
CID 2098006
3-[2-(Furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2366797
3-[2-(3-Methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2439166
4-Oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid
CID 2549126
3-[2-(2-Acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549467

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2415562) is 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(CCOc2ccccc2F)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is SLJNIFDJWGCLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c18-13-7-3-4-8-14(13)24-10-9-20-16(21)12-6-2-1-5-11(12)15(19-20)17(22)23/h1-8H,9-10H2,(H,22,23).
What are the key properties of 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 328.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2415562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).