(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione

C31H21FN2O2 — CID 6157896

IUPAC(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
SMILESO=C1/C(=C\c2ccccc2)C2=C(C(=O)N(c3ccccc3)C2c2ccc(F)cc2)N1c1ccccc1
InChIInChI=1S/C31H21FN2O2/c32-23-18-16-22(17-19-23)28-27-26(20-21-10-4-1-5-11-21)30(35)34(25-14-8-3-9-15-25)29(27)31(36)33(28)24-12-6-2-7-13-24/h1-20,28H/b26-20-
InChIKeyDTFTWOQXYKZKDN-QOMWVZHYSA-N
MW472.52 g/mol
LogP6.30
Rot. Bonds4

About (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione

(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione (PubChem CID 6157896) has the molecular formula C31H21FN2O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione.

Molecular Properties

Compound Name(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
PubChem CID6157896
Molecular FormulaC31H21FN2O2
Molecular Weight472.52 g/mol
Exact Mass472.16
IUPAC Name(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
SMILESO=C1/C(=C\c2ccccc2)C2=C(C(=O)N(c3ccccc3)C2c2ccc(F)cc2)N1c1ccccc1
InChIInChI=1S/C31H21FN2O2/c32-23-18-16-22(17-19-23)28-27-26(20-21-10-4-1-5-11-21)30(35)34(25-14-8-3-9-15-25)29(27)31(36)33(28)24-12-6-2-7-13-24/h1-20,28H/b26-20-
InChIKeyDTFTWOQXYKZKDN-QOMWVZHYSA-N
XLogP6.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?
The IUPAC name of (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione (CID 6157896) is (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione.
What is the SMILES notation for (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?
The canonical SMILES for (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione is O=C1/C(=C\c2ccccc2)C2=C(C(=O)N(c3ccccc3)C2c2ccc(F)cc2)N1c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?
The InChIKey is DTFTWOQXYKZKDN-QOMWVZHYSA-N. The full InChI is InChI=1S/C31H21FN2O2/c32-23-18-16-22(17-19-23)28-27-26(20-21-10-4-1-5-11-21)30(35)34(25-14-8-3-9-15-25)29(27)31(36)33(28)24-12-6-2-7-13-24/h1-20,28H/b26-20-.
What are the key properties of (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione?
(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione has a molecular weight of 472.52 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione is sourced from PubChem (CID 6157896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).