4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid

C20H20N2O5 — CID 2549126

IUPAC4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid
SMILESCCCOc1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-2-12-26-14-7-9-15(10-8-14)27-13-11-22-19(23)17-6-4-3-5-16(17)18(21-22)20(24)25/h3-10H,2,11-13H2,1H3,(H,24,25)
InChIKeyBJVSKIQGYMDBCF-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.96
Rot. Bonds8

About 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid (PubChem CID 2549126) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid
PubChem CID2549126
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid
SMILESCCCOc1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-2-12-26-14-7-9-15(10-8-14)27-13-11-22-19(23)17-6-4-3-5-16(17)18(21-22)20(24)25/h3-10H,2,11-13H2,1H3,(H,24,25)
InChIKeyBJVSKIQGYMDBCF-UHFFFAOYSA-N
XLogP2.96
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid (CID 2549126) is 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid is CCCOc1ccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is BJVSKIQGYMDBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-12-26-14-7-9-15(10-8-14)27-13-11-22-19(23)17-6-4-3-5-16(17)18(21-22)20(24)25/h3-10H,2,11-13H2,1H3,(H,24,25).
What are the key properties of 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-(4-propoxyphenoxy)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2549126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).