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

C19H18N2O4 — CID 2439224

IUPAC3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C19H18N2O4/c1-2-13-6-5-7-14(12-13)25-11-10-21-18(22)16-9-4-3-8-15(16)17(20-21)19(23)24/h3-9,12H,2,10-11H2,1H3,(H,23,24)
InChIKeyQSVNISLDLGXEDG-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.74
Rot. Bonds6

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

3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2439224) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2439224
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C19H18N2O4/c1-2-13-6-5-7-14(12-13)25-11-10-21-18(22)16-9-4-3-8-15(16)17(20-21)19(23)24/h3-9,12H,2,10-11H2,1H3,(H,23,24)
InChIKeyQSVNISLDLGXEDG-UHFFFAOYSA-N
XLogP2.74
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2439224) is 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is CCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is QSVNISLDLGXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-13-6-5-7-14(12-13)25-11-10-21-18(22)16-9-4-3-8-15(16)17(20-21)19(23)24/h3-9,12H,2,10-11H2,1H3,(H,23,24).
What are the key properties of 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2439224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).