3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione

C31H17N3O5 — CID 11306807

IUPAC3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione
SMILESO=C(c1nn(-c2ccccc2)c2c1C(=O)N(c1ccccc1)C2=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C31H17N3O5/c35-28(23-17-22-21-14-8-7-9-18(21)15-16-24(22)39-31(23)38)26-25-27(34(32-26)20-12-5-2-6-13-20)30(37)33(29(25)36)19-10-3-1-4-11-19/h1-17H
InChIKeyQOYDREFHNYISMY-UHFFFAOYSA-N
MW511.49 g/mol
LogP5.16
Rot. Bonds4

About 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione

3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 11306807) has the molecular formula C31H17N3O5 and a molecular weight of 511.49 g/mol. Its IUPAC name is 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID11306807
Molecular FormulaC31H17N3O5
Molecular Weight511.49 g/mol
Exact Mass511.12
IUPAC Name3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione
SMILESO=C(c1nn(-c2ccccc2)c2c1C(=O)N(c1ccccc1)C2=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C31H17N3O5/c35-28(23-17-22-21-14-8-7-9-18(21)15-16-24(22)39-31(23)38)26-25-27(34(32-26)20-12-5-2-6-13-20)30(37)33(29(25)36)19-10-3-1-4-11-19/h1-17H
InChIKeyQOYDREFHNYISMY-UHFFFAOYSA-N
XLogP5.16
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione (CID 11306807) is 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione is O=C(c1nn(-c2ccccc2)c2c1C(=O)N(c1ccccc1)C2=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is QOYDREFHNYISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O5/c35-28(23-17-22-21-14-8-7-9-18(21)15-16-24(22)39-31(23)38)26-25-27(34(32-26)20-12-5-2-6-13-20)30(37)33(29(25)36)19-10-3-1-4-11-19/h1-17H.
What are the key properties of 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione?
3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 511.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobenzo[f]chromene-2-carbonyl)-1,5-diphenylpyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 11306807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).