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

C21H12N2O6 — CID 102372975

IUPAC[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C21H12N2O6/c24-17-9-10-18(25)22(17)14-3-1-13(2-4-14)21(28)29-16-7-5-15(6-8-16)23-19(26)11-12-20(23)27/h1-12H
InChIKeyMTEAUCYFKKDQEY-UHFFFAOYSA-N
MW388.34 g/mol
LogP1.76
Rot. Bonds4

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

[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 102372975) has the molecular formula C21H12N2O6 and a molecular weight of 388.34 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID102372975
Molecular FormulaC21H12N2O6
Molecular Weight388.34 g/mol
Exact Mass388.07
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C21H12N2O6/c24-17-9-10-18(25)22(17)14-3-1-13(2-4-14)21(28)29-16-7-5-15(6-8-16)23-19(26)11-12-20(23)27/h1-12H
InChIKeyMTEAUCYFKKDQEY-UHFFFAOYSA-N
XLogP1.76
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
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

[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
CID 139409021
[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 126516822
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
CID 172764746
[2,6-dibromo-4-[2-[3,5-dibromo-4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 101411593
1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
CID 86218281
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447
[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate
CID 101372829
[4-[(E)-4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-hydroperoxybut-1-enyl]phenyl] 4-butoxybenzoate
CID 161064124

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate (CID 102372975) is [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate is O=C(Oc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is MTEAUCYFKKDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O6/c24-17-9-10-18(25)22(17)14-3-1-13(2-4-14)21(28)29-16-7-5-15(6-8-16)23-19(26)11-12-20(23)27/h1-12H.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 388.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 102372975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).