5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole

C26H22ClFN2 — CID 130437543

IUPAC5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole
SMILESC/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H22ClFN2/c1-3-5-17-6-8-18(9-7-17)26(19-10-13-25-20(14-19)16-29-30-25)22(4-2)23-12-11-21(28)15-24(23)27/h3,5-16H,4H2,1-2H3,(H,29,30)/b5-3+,26-22+
InChIKeyNYHMKDHDPMKTJA-KUZYPDHPSA-N
MW416.93 g/mol
LogP7.76
Rot. Bonds5

About 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole

5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole (PubChem CID 130437543) has the molecular formula C26H22ClFN2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole
PubChem CID130437543
Molecular FormulaC26H22ClFN2
Molecular Weight416.93 g/mol
Exact Mass416.15
IUPAC Name5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole
SMILESC/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H22ClFN2/c1-3-5-17-6-8-18(9-7-17)26(19-10-13-25-20(14-19)16-29-30-25)22(4-2)23-12-11-21(28)15-24(23)27/h3,5-16H,4H2,1-2H3,(H,29,30)/b5-3+,26-22+
InChIKeyNYHMKDHDPMKTJA-KUZYPDHPSA-N
XLogP7.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole (CID 130437543) is 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole is C/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole?
The InChIKey is NYHMKDHDPMKTJA-KUZYPDHPSA-N. The full InChI is InChI=1S/C26H22ClFN2/c1-3-5-17-6-8-18(9-7-17)26(19-10-13-25-20(14-19)16-29-30-25)22(4-2)23-12-11-21(28)15-24(23)27/h3,5-16H,4H2,1-2H3,(H,29,30)/b5-3+,26-22+.
What are the key properties of 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole?
5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole has a molecular weight of 416.93 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole is sourced from PubChem (CID 130437543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).