3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C18H14ClN3O5 — CID 2388047

IUPAC3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C18H14ClN3O5/c1-27-14-7-6-10(8-13(14)19)20-15(23)9-22-17(24)12-5-3-2-4-11(12)16(21-22)18(25)26/h2-8H,9H2,1H3,(H,20,23)(H,25,26)
InChIKeyIZHZKRNHTJKYIV-UHFFFAOYSA-N
MW387.78 g/mol
LogP2.40
Rot. Bonds5

About 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2388047) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2388047
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C18H14ClN3O5/c1-27-14-7-6-10(8-13(14)19)20-15(23)9-22-17(24)12-5-3-2-4-11(12)16(21-22)18(25)26/h2-8H,9H2,1H3,(H,20,23)(H,25,26)
InChIKeyIZHZKRNHTJKYIV-UHFFFAOYSA-N
XLogP2.40
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2388047) is 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is IZHZKRNHTJKYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-27-14-7-6-10(8-13(14)19)20-15(23)9-22-17(24)12-5-3-2-4-11(12)16(21-22)18(25)26/h2-8H,9H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 387.78 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2388047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).