[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C25H20ClN3O4 — CID 2114965

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2)cc1Cl
InChIInChI=1S/C25H20ClN3O4/c1-15-12-13-17(14-20(15)26)27-23(30)22(16-8-4-3-5-9-16)33-25(32)21-18-10-6-7-11-19(18)24(31)29(2)28-21/h3-14,22H,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyLJMXWKMXIVWPDK-QFIPXVFZSA-N
MW461.91 g/mol
LogP4.43
Rot. Bonds5

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2114965) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2114965
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2)cc1Cl
InChIInChI=1S/C25H20ClN3O4/c1-15-12-13-17(14-20(15)26)27-23(30)22(16-8-4-3-5-9-16)33-25(32)21-18-10-6-7-11-19(18)24(31)29(2)28-21/h3-14,22H,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyLJMXWKMXIVWPDK-QFIPXVFZSA-N
XLogP4.43
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539148
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
N-(3-chloro-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2712877
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7942994
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4006231
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2114965) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LJMXWKMXIVWPDK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-15-12-13-17(14-20(15)26)27-23(30)22(16-8-4-3-5-9-16)33-25(32)21-18-10-6-7-11-19(18)24(31)29(2)28-21/h3-14,22H,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 461.91 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2114965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).