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

C27H15FN2O6 — CID 138493674

IUPAC[4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1F)c1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C27H15FN2O6/c28-21-15-20(30-25(33)13-14-26(30)34)9-10-22(21)36-27(35)18-3-1-16(2-4-18)17-5-7-19(8-6-17)29-23(31)11-12-24(29)32/h1-15H
InChIKeyKLVXEWSXYCFFSR-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.57
Rot. Bonds5

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

[4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate (PubChem CID 138493674) has the molecular formula C27H15FN2O6 and a molecular weight of 482.42 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
PubChem CID138493674
Molecular FormulaC27H15FN2O6
Molecular Weight482.42 g/mol
Exact Mass482.09
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
SMILESO=C(Oc1ccc(N2C(=O)C=CC2=O)cc1F)c1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C27H15FN2O6/c28-21-15-20(30-25(33)13-14-26(30)34)9-10-22(21)36-27(35)18-3-1-16(2-4-18)17-5-7-19(8-6-17)29-23(31)11-12-24(29)32/h1-15H
InChIKeyKLVXEWSXYCFFSR-UHFFFAOYSA-N
XLogP3.57
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.57
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-Dioxo-1-pyrrolidinyl)-3-methylphenyl 4-methylbenzoate
CID 972479
Phenyl 3-(2,5-dioxo-1-pyrrolidinyl)benzoate
CID 873004
4-[(4-{1-[(4-Methoxyphenyl)carbamoyl]cyclopentyl}phenyl)carbamoyl]phenyl acetate
CID 2960231
4-(5,7-dioxo-5,7-dihydro-6H-dibenzo[c,e]azepin-6-yl)phenyl acetate
CID 1120358
4-(2,5-Dioxo-1-pyrrolidinyl)phenyl benzoate
CID 795272
4-(2,5-Dioxo-1-pyrrolidinyl)phenyl phenylacetate
CID 804401
3'-{[(4-Hydroxyphenyl)(methyl)amino]carbonyl}-4-biphenylyl acetate
CID 1335028
(4-Acetamidophenyl) 4-[(dimethylamino)methyl]benzoate
CID 14537323
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl acetate
CID 766253
Benzamide, N-[4-(benzoyloxy)phenyl]-
CID 569583
Phenol, p-(bis(2-bromoethyl)amino)-, p-phenylbenzoate
CID 89921
3-fluoro-N-(2-oxochromen-6-yl)benzamide
CID 965724

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate (CID 138493674) is [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate is O=C(Oc1ccc(N2C(=O)C=CC2=O)cc1F)c1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
The InChIKey is KLVXEWSXYCFFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15FN2O6/c28-21-15-20(30-25(33)13-14-26(30)34)9-10-22(21)36-27(35)18-3-1-16(2-4-18)17-5-7-19(8-6-17)29-23(31)11-12-24(29)32/h1-15H.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
[4-(2,5-dioxopyrrol-1-yl)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate has a molecular weight of 482.42 g/mol, XLogP of 3.57, 5 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)-2-fluorophenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate is sourced from PubChem (CID 138493674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).