2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione

C30H20O4 — CID 1238870

IUPAC2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione
SMILESO=C(C(C(=O)c1ccccc1)=C(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H20O4/c31-27(21-13-5-1-6-14-21)25(28(32)22-15-7-2-8-16-22)26(29(33)23-17-9-3-10-18-23)30(34)24-19-11-4-12-20-24/h1-20H
InChIKeyFNJPVNIUVIVZEV-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.81
Rot. Bonds8

About 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione

2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione (PubChem CID 1238870) has the molecular formula C30H20O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione
PubChem CID1238870
Molecular FormulaC30H20O4
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione
SMILESO=C(C(C(=O)c1ccccc1)=C(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H20O4/c31-27(21-13-5-1-6-14-21)25(28(32)22-15-7-2-8-16-22)26(29(33)23-17-9-3-10-18-23)30(34)24-19-11-4-12-20-24/h1-20H
InChIKeyFNJPVNIUVIVZEV-UHFFFAOYSA-N
XLogP5.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione?
The IUPAC name of 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione (CID 1238870) is 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione.
What is the SMILES notation for 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione?
The canonical SMILES for 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione is O=C(C(C(=O)c1ccccc1)=C(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione?
The InChIKey is FNJPVNIUVIVZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O4/c31-27(21-13-5-1-6-14-21)25(28(32)22-15-7-2-8-16-22)26(29(33)23-17-9-3-10-18-23)30(34)24-19-11-4-12-20-24/h1-20H.
What are the key properties of 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione?
2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione has a molecular weight of 444.49 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-1,4-diphenylbut-2-ene-1,4-dione is sourced from PubChem (CID 1238870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).