2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione

C29H22FN3O2 — CID 166708657

IUPAC2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C1CCCc2cnn(-c3cccc(-c4ccc(F)cc4)c3)c21
InChIInChI=1S/C29H22FN3O2/c30-23-13-11-19(12-14-23)21-6-4-8-24(17-21)33-27-20(5-3-7-22(27)18-31-33)15-16-32-28(34)25-9-1-2-10-26(25)29(32)35/h1-2,4,6,8-15,17-18H,3,5,7,16H2
InChIKeyFBCPEWJXAWPHRU-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.69
Rot. Bonds4

About 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione

2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione (PubChem CID 166708657) has the molecular formula C29H22FN3O2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione
PubChem CID166708657
Molecular FormulaC29H22FN3O2
Molecular Weight463.51 g/mol
Exact Mass463.17
IUPAC Name2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C1CCCc2cnn(-c3cccc(-c4ccc(F)cc4)c3)c21
InChIInChI=1S/C29H22FN3O2/c30-23-13-11-19(12-14-23)21-6-4-8-24(17-21)33-27-20(5-3-7-22(27)18-31-33)15-16-32-28(34)25-9-1-2-10-26(25)29(32)35/h1-2,4,6,8-15,17-18H,3,5,7,16H2
InChIKeyFBCPEWJXAWPHRU-UHFFFAOYSA-N
XLogP5.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione (CID 166708657) is 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC=C1CCCc2cnn(-c3cccc(-c4ccc(F)cc4)c3)c21.
What is the InChIKey of 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione?
The InChIKey is FBCPEWJXAWPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O2/c30-23-13-11-19(12-14-23)21-6-4-8-24(17-21)33-27-20(5-3-7-22(27)18-31-33)15-16-32-28(34)25-9-1-2-10-26(25)29(32)35/h1-2,4,6,8-15,17-18H,3,5,7,16H2.
What are the key properties of 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione?
2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione has a molecular weight of 463.51 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-(4-fluorophenyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 166708657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).