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

C24H18ClN3O4 — CID 16539148

IUPAC3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(c2ccccc2)n2nc(C(=O)O)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C24H18ClN3O4/c1-14-11-12-16(13-19(14)25)26-22(29)21(15-7-3-2-4-8-15)28-23(30)18-10-6-5-9-17(18)20(27-28)24(31)32/h2-13,21H,1H3,(H,26,29)(H,31,32)
InChIKeyZYPBYHJCAPRMMS-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.28
Rot. Bonds5

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

3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539148) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539148
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(c2ccccc2)n2nc(C(=O)O)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C24H18ClN3O4/c1-14-11-12-16(13-19(14)25)26-22(29)21(15-7-3-2-4-8-15)28-23(30)18-10-6-5-9-17(18)20(27-28)24(31)32/h2-13,21H,1H3,(H,26,29)(H,31,32)
InChIKeyZYPBYHJCAPRMMS-UHFFFAOYSA-N
XLogP4.28
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate
CID 8006017
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2114965
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539249
(2S)-N-(3-chloro-4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657012
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylacetamide
CID 51927903
1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746174
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
CID 2108164
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2713554

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid (CID 16539148) is 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(NC(=O)C(c2ccccc2)n2nc(C(=O)O)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is ZYPBYHJCAPRMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-14-11-12-16(13-19(14)25)26-22(29)21(15-7-3-2-4-8-15)28-23(30)18-10-6-5-9-17(18)20(27-28)24(31)32/h2-13,21H,1H3,(H,26,29)(H,31,32).
What are the key properties of 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 447.88 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).