[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate

C26H19ClF2N2O2 — CID 174686988

IUPAC[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1F
InChIInChI=1S/C26H19ClF2N2O2/c1-3-16(17-10-9-15(28)13-21(17)27)25(18-7-5-6-8-23(18)33-24(32)4-2)19-11-12-22-20(26(19)29)14-30-31-22/h4-14H,2-3H2,1H3,(H,30,31)/b25-16+
InChIKeyIBEHJJKVZCBYMR-PCLIKHOPSA-N
MW464.90 g/mol
LogP6.95
Rot. Bonds6

About [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate

[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686988) has the molecular formula C26H19ClF2N2O2 and a molecular weight of 464.90 g/mol. Its IUPAC name is [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
PubChem CID174686988
Molecular FormulaC26H19ClF2N2O2
Molecular Weight464.90 g/mol
Exact Mass464.11
IUPAC Name[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1F
InChIInChI=1S/C26H19ClF2N2O2/c1-3-16(17-10-9-15(28)13-21(17)27)25(18-7-5-6-8-23(18)33-24(32)4-2)19-11-12-22-20(26(19)29)14-30-31-22/h4-14H,2-3H2,1H3,(H,30,31)/b25-16+
InChIKeyIBEHJJKVZCBYMR-PCLIKHOPSA-N
XLogP6.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (CID 174686988) is [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(/CC)c1ccc(F)cc1Cl)c1ccc2[nH]ncc2c1F.
What is the InChIKey of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The InChIKey is IBEHJJKVZCBYMR-PCLIKHOPSA-N. The full InChI is InChI=1S/C26H19ClF2N2O2/c1-3-16(17-10-9-15(28)13-21(17)27)25(18-7-5-6-8-23(18)33-24(32)4-2)19-11-12-22-20(26(19)29)14-30-31-22/h4-14H,2-3H2,1H3,(H,30,31)/b25-16+.
What are the key properties of [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate has a molecular weight of 464.90 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).