[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C24H18N4O7 — CID 42964720

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O7/c1-34-16-11-12-19(20(13-16)28(32)33)25-21(29)14-35-24(31)22-17-9-5-6-10-18(17)23(30)27(26-22)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,25,29)
InChIKeyKBPXXAMBIKKSTA-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.10
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 42964720) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID42964720
Molecular FormulaC24H18N4O7
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O7/c1-34-16-11-12-19(20(13-16)28(32)33)25-21(29)14-35-24(31)22-17-9-5-6-10-18(17)23(30)27(26-22)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,25,29)
InChIKeyKBPXXAMBIKKSTA-UHFFFAOYSA-N
XLogP3.10
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46694041
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3961453
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 42964720) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is COc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is KBPXXAMBIKKSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O7/c1-34-16-11-12-19(20(13-16)28(32)33)25-21(29)14-35-24(31)22-17-9-5-6-10-18(17)23(30)27(26-22)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 474.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 42964720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).