[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C27H19N3O4 — CID 3316736

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H19N3O4/c31-24(28-20-15-14-18-8-4-5-9-19(18)16-20)17-34-27(33)25-22-12-6-7-13-23(22)26(32)30(29-25)21-10-2-1-3-11-21/h1-16H,17H2,(H,28,31)
InChIKeyBOHFEADVRDXYNF-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.33
Rot. Bonds5

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 3316736) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID3316736
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H19N3O4/c31-24(28-20-15-14-18-8-4-5-9-19(18)16-20)17-34-27(33)25-22-12-6-7-13-23(22)26(32)30(29-25)21-10-2-1-3-11-21/h1-16H,17H2,(H,28,31)
InChIKeyBOHFEADVRDXYNF-UHFFFAOYSA-N
XLogP4.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42964720
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588400
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3300668

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 3316736) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc2ccccc2c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is BOHFEADVRDXYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c31-24(28-20-15-14-18-8-4-5-9-19(18)16-20)17-34-27(33)25-22-12-6-7-13-23(22)26(32)30(29-25)21-10-2-1-3-11-21/h1-16H,17H2,(H,28,31).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 3316736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).