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

C27H16N2O6 — CID 138624190

IUPAC[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(Oc1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C27H16N2O6/c30-23-13-14-24(31)28(23)20-7-1-17(2-8-20)18-5-11-22(12-6-18)35-27(34)19-3-9-21(10-4-19)29-25(32)15-16-26(29)33/h1-16H
InChIKeyWCKXCPZPAKGQTK-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.43
Rot. Bonds5

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

[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 138624190) has the molecular formula C27H16N2O6 and a molecular weight of 464.43 g/mol. Its IUPAC name is [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID138624190
Molecular FormulaC27H16N2O6
Molecular Weight464.43 g/mol
Exact Mass464.10
IUPAC Name[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(Oc1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C27H16N2O6/c30-23-13-14-24(31)28(23)20-7-1-17(2-8-20)18-5-11-22(12-6-18)35-27(34)19-3-9-21(10-4-19)29-25(32)15-16-26(29)33/h1-16H
InChIKeyWCKXCPZPAKGQTK-UHFFFAOYSA-N
XLogP3.43
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.43
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-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
CID 139409021
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
[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-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-phenylphenyl) 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124717694
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate (CID 138624190) is [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate is O=C(Oc1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is WCKXCPZPAKGQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O6/c30-23-13-14-24(31)28(23)20-7-1-17(2-8-20)18-5-11-22(12-6-18)35-27(34)19-3-9-21(10-4-19)29-25(32)15-16-26(29)33/h1-16H.
What are the key properties of [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate?
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 464.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 138624190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).