[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C22H22ClN3O5 — CID 41077523

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2c1=O
InChIInChI=1S/C22H22ClN3O5/c1-4-9-26-21(28)15-8-6-5-7-14(15)20(25-26)22(29)31-12-19(27)24-17-10-13(2)16(23)11-18(17)30-3/h5-8,10-11H,4,9,12H2,1-3H3,(H,24,27)
InChIKeyZLNMDZNVKVHQAS-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.57
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 41077523) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID41077523
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2c1=O
InChIInChI=1S/C22H22ClN3O5/c1-4-9-26-21(28)15-8-6-5-7-14(15)20(25-26)22(29)31-12-19(27)24-17-10-13(2)16(23)11-18(17)30-3/h5-8,10-11H,4,9,12H2,1-3H3,(H,24,27)
InChIKeyZLNMDZNVKVHQAS-UHFFFAOYSA-N
XLogP3.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2079144
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 41077523) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2c1=O.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is ZLNMDZNVKVHQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-4-9-26-21(28)15-8-6-5-7-14(15)20(25-26)22(29)31-12-19(27)24-17-10-13(2)16(23)11-18(17)30-3/h5-8,10-11H,4,9,12H2,1-3H3,(H,24,27).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 41077523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).