[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate

C28H19NO6 — CID 126284826

IUPAC[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H19NO6/c30-25-23(34-27(32)19-11-3-1-4-12-19)24(35-28(33)20-13-5-2-6-14-20)26(31)29(25)22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-24H/t23-,24+
InChIKeyDPOVMCYZAYFKLW-PSWAGMNNSA-N
MW465.46 g/mol
LogP4.16
Rot. Bonds5

About [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate

[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 126284826) has the molecular formula C28H19NO6 and a molecular weight of 465.46 g/mol. Its IUPAC name is [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID126284826
Molecular FormulaC28H19NO6
Molecular Weight465.46 g/mol
Exact Mass465.12
IUPAC Name[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H19NO6/c30-25-23(34-27(32)19-11-3-1-4-12-19)24(35-28(33)20-13-5-2-6-14-20)26(31)29(25)22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-24H/t23-,24+
InChIKeyDPOVMCYZAYFKLW-PSWAGMNNSA-N
XLogP4.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-4-benzoyloxy-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126309214
[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126313618
[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126301093
[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170
[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126295440
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
2-[(4S)-1-naphthalen-1-yl-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 91641286
(3aR,5S,6S,7aR)-5,6-dibromo-2-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98172632
ethyl 1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 2829187
ethyl (2S,6S,8S,12S)-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124720658

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate (CID 126284826) is [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate is O=C(O[C@@H]1C(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is DPOVMCYZAYFKLW-PSWAGMNNSA-N. The full InChI is InChI=1S/C28H19NO6/c30-25-23(34-27(32)19-11-3-1-4-12-19)24(35-28(33)20-13-5-2-6-14-20)26(31)29(25)22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-24H/t23-,24+.
What are the key properties of [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 465.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 126284826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).