[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate

C18H15NO5 — CID 23936949

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C18H15NO5/c1-23-15-4-2-3-12(11-15)18(22)24-14-7-5-13(6-8-14)19-16(20)9-10-17(19)21/h2-8,11H,9-10H2,1H3
InChIKeyZOBTZGWGTKVUGC-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.57
Rot. Bonds4

About [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate

[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate (PubChem CID 23936949) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
PubChem CID23936949
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C18H15NO5/c1-23-15-4-2-3-12(11-15)18(22)24-14-7-5-13(6-8-14)19-16(20)9-10-17(19)21/h2-8,11H,9-10H2,1H3
InChIKeyZOBTZGWGTKVUGC-UHFFFAOYSA-N
XLogP2.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 3-methoxybenzoate
CID 1216714
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(2,5-dimethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808611
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
[3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 124712931
[3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 6567218
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] furan-2-carboxylate
CID 929919
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate (CID 23936949) is [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(N3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate?
The InChIKey is ZOBTZGWGTKVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-15-4-2-3-12(11-15)18(22)24-14-7-5-13(6-8-14)19-16(20)9-10-17(19)21/h2-8,11H,9-10H2,1H3.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate?
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate has a molecular weight of 325.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] 3-methoxybenzoate is sourced from PubChem (CID 23936949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).