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

C26H21NO8 — CID 126306170

IUPAC[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C26H21NO8/c1-32-18-13-14-20(33-2)19(15-18)27-23(28)21(34-25(30)16-9-5-3-6-10-16)22(24(27)29)35-26(31)17-11-7-4-8-12-17/h3-15,21-22H,1-2H3/t21-,22-/m0/s1
InChIKeyWPHBRBVMCDCUTC-VXKWHMMOSA-N
MW475.45 g/mol
LogP3.03
Rot. Bonds7

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

[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 126306170) has the molecular formula C26H21NO8 and a molecular weight of 475.45 g/mol. Its IUPAC name is [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID126306170
Molecular FormulaC26H21NO8
Molecular Weight475.45 g/mol
Exact Mass475.13
IUPAC Name[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C26H21NO8/c1-32-18-13-14-20(33-2)19(15-18)27-23(28)21(34-25(30)16-9-5-3-6-10-16)22(24(27)29)35-26(31)17-11-7-4-8-12-17/h3-15,21-22H,1-2H3/t21-,22-/m0/s1
InChIKeyWPHBRBVMCDCUTC-VXKWHMMOSA-N
XLogP3.03
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126284826
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
17-(2,5-dimethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3255463
(1R,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11893667
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120160
[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126295440
[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126301093

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (CID 126306170) is [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is COc1ccc(OC)c(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)c1.
What is the InChIKey of [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is WPHBRBVMCDCUTC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H21NO8/c1-32-18-13-14-20(33-2)19(15-18)27-23(28)21(34-25(30)16-9-5-3-6-10-16)22(24(27)29)35-26(31)17-11-7-4-8-12-17/h3-15,21-22H,1-2H3/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 475.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 126306170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).