bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate

C25H18N2O6 — CID 67899612

IUPACbis(5-benzoyl-1H-pyrrol-2-yl) propanedioate
SMILESO=C(CC(=O)Oc1ccc(C(=O)c2ccccc2)[nH]1)Oc1ccc(C(=O)c2ccccc2)[nH]1
InChIInChI=1S/C25H18N2O6/c28-22(32-20-13-11-18(26-20)24(30)16-7-3-1-4-8-16)15-23(29)33-21-14-12-19(27-21)25(31)17-9-5-2-6-10-17/h1-14,26-27H,15H2
InChIKeyCZWVVKLXNOXMQF-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.71
Rot. Bonds8

About bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate

bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate (PubChem CID 67899612) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate.

Molecular Properties

Compound Namebis(5-benzoyl-1H-pyrrol-2-yl) propanedioate
PubChem CID67899612
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Namebis(5-benzoyl-1H-pyrrol-2-yl) propanedioate
SMILESO=C(CC(=O)Oc1ccc(C(=O)c2ccccc2)[nH]1)Oc1ccc(C(=O)c2ccccc2)[nH]1
InChIInChI=1S/C25H18N2O6/c28-22(32-20-13-11-18(26-20)24(30)16-7-3-1-4-8-16)15-23(29)33-21-14-12-19(27-21)25(31)17-9-5-2-6-10-17/h1-14,26-27H,15H2
InChIKeyCZWVVKLXNOXMQF-UHFFFAOYSA-N
XLogP3.71
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tris(5-benzoyl-1H-pyrrol-2-yl) methanetricarboxylate
CID 67899517
diphenylmethanone
CID 3102
phenyl-(2-sulfanylidene-3H-1,3-thiazol-4-yl)methanone
CID 22266960
[5-[(5-benzoylthiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 58795723
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
5-benzoyl-1H-pyrrole-3-carboxylic acid
CID 12897055
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
bis(1-phenylethenyl) propanedioate
CID 89421618
diphenylmethanone;hydron;fluoride
CID 21465824

Frequently Asked Questions

What is the IUPAC name of bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate?
The IUPAC name of bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate (CID 67899612) is bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate.
What is the SMILES notation for bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate?
The canonical SMILES for bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate is O=C(CC(=O)Oc1ccc(C(=O)c2ccccc2)[nH]1)Oc1ccc(C(=O)c2ccccc2)[nH]1.
What is the InChIKey of bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate?
The InChIKey is CZWVVKLXNOXMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6/c28-22(32-20-13-11-18(26-20)24(30)16-7-3-1-4-8-16)15-23(29)33-21-14-12-19(27-21)25(31)17-9-5-2-6-10-17/h1-14,26-27H,15H2.
What are the key properties of bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate?
bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate has a molecular weight of 442.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-benzoyl-1H-pyrrol-2-yl) propanedioate is sourced from PubChem (CID 67899612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).