3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid

C17H12Cl2N2O4 — CID 2549464

IUPAC3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCOc2c(Cl)cccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C17H12Cl2N2O4/c18-12-6-3-7-13(19)15(12)25-9-8-21-16(22)11-5-2-1-4-10(11)14(20-21)17(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyFNSQRHZJRRRKPT-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2549464) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2549464
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCOc2c(Cl)cccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C17H12Cl2N2O4/c18-12-6-3-7-13(19)15(12)25-9-8-21-16(22)11-5-2-1-4-10(11)14(20-21)17(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyFNSQRHZJRRRKPT-UHFFFAOYSA-N
XLogP3.48
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2549464) is 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(CCOc2c(Cl)cccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is FNSQRHZJRRRKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c18-12-6-3-7-13(19)15(12)25-9-8-21-16(22)11-5-2-1-4-10(11)14(20-21)17(23)24/h1-7H,8-9H2,(H,23,24).
What are the key properties of 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 379.20 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2549464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).