[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate

C17H11NO6 — CID 58252778

IUPAC[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C17H11NO6/c19-12-7-10(8-13(20)9-12)17(23)24-14-3-1-11(2-4-14)18-15(21)5-6-16(18)22/h1-9,19-20H
InChIKeyBJDMUMDSOOHJKV-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.75
Rot. Bonds3

About [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate

[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate (PubChem CID 58252778) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
PubChem CID58252778
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C17H11NO6/c19-12-7-10(8-13(20)9-12)17(23)24-14-3-1-11(2-4-14)18-15(21)5-6-16(18)22/h1-9,19-20H
InChIKeyBJDMUMDSOOHJKV-UHFFFAOYSA-N
XLogP1.75
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetaminosalol
CID 1984
2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl 3,5-dimethoxybenzoate
CID 1346502
4-(2,5-Dioxo-1-pyrrolidinyl)-3-methylphenyl 4-methylbenzoate
CID 972479
4-(2,5-Dioxopyrrolidin-1-yl)-3-methylphenyl 3-methoxybenzoate
CID 972962
5-Acetyloxy-2-[[cyclohexyl(oxo)methyl]amino]benzoic acid
CID 888293
[4-[(3-Methoxybenzoyl)amino]phenyl] propanoate
CID 44522641
2-[(3-Hydroxy-5-phenoxybenzoyl)amino]benzoic acid
CID 44586799
(1-Benzyl-2,2,4-trimethylquinolin-6-yl) 3,5-dimethoxybenzoate
CID 45484273
5-(Acetyloxy)-2-[(phenylacetyl)amino]benzoic acid
CID 890478
3,5-Dimethoxy-N-(4-Methoxyphenyl)Benzamide
CID 364714
3,5-bis(4-aminophenoxy)benzoic Acid
CID 11175081
Safapryn
CID 83966

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate (CID 58252778) is [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate is O=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate?
The InChIKey is BJDMUMDSOOHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c19-12-7-10(8-13(20)9-12)17(23)24-14-3-1-11(2-4-14)18-15(21)5-6-16(18)22/h1-9,19-20H.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate?
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate has a molecular weight of 325.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 58252778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).