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

C18H14ClN3O4 — CID 2521587

IUPAC3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C18H14ClN3O4/c1-10-6-7-14(13(19)8-10)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)
InChIKeyIOEMTSSHQNQUPW-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.70
Rot. Bonds4

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

3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2521587) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2521587
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C18H14ClN3O4/c1-10-6-7-14(13(19)8-10)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)
InChIKeyIOEMTSSHQNQUPW-UHFFFAOYSA-N
XLogP2.70
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539223
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4041751
N-(2-chlorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208434
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
N-(2-chloro-4-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 7874794
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2521587) is 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is IOEMTSSHQNQUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-10-6-7-14(13(19)8-10)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-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 371.78 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2521587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).