[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C36H27N3O6 — CID 21171413

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc4ccccc4c3)C2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H27N3O6/c40-32(26-13-10-25(11-14-26)23-6-2-1-3-7-23)22-45-36(44)27-16-18-30(19-17-27)39-33(41)21-31(35(39)43)37-38-34(42)29-15-12-24-8-4-5-9-28(24)20-29/h1-20,31,37H,21-22H2,(H,38,42)
InChIKeyQFIZLPGNMMFWCI-UHFFFAOYSA-N
MW597.63 g/mol
LogP5.11
Rot. Bonds9

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171413) has the molecular formula C36H27N3O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21171413
Molecular FormulaC36H27N3O6
Molecular Weight597.63 g/mol
Exact Mass597.19
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc4ccccc4c3)C2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H27N3O6/c40-32(26-13-10-25(11-14-26)23-6-2-1-3-7-23)22-45-36(44)27-16-18-30(19-17-27)39-33(41)21-31(35(39)43)37-38-34(42)29-15-12-24-8-4-5-9-28(24)20-29/h1-20,31,37H,21-22H2,(H,38,42)
InChIKeyQFIZLPGNMMFWCI-UHFFFAOYSA-N
XLogP5.11
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171413) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(NNC(=O)c3ccc4ccccc4c3)C2=O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QFIZLPGNMMFWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O6/c40-32(26-13-10-25(11-14-26)23-6-2-1-3-7-23)22-45-36(44)27-16-18-30(19-17-27)39-33(41)21-31(35(39)43)37-38-34(42)29-15-12-24-8-4-5-9-28(24)20-29/h1-20,31,37H,21-22H2,(H,38,42).
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 597.63 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[2-(naphthalene-2-carbonyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).