tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate

C35H36ClFN2O3 — CID 129013595

IUPACtert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C35H36ClFN2O3/c1-5-28(29-16-15-27(37)21-30(29)36)34(24-12-9-23(10-13-24)11-18-33(40)42-35(2,3)4)25-14-17-31-26(20-25)22-38-39(31)32-8-6-7-19-41-32/h9-18,20-22,32H,5-8,19H2,1-4H3/b18-11+,34-28+
InChIKeyRSPRMTDWZFYEEU-GTVTXYFQSA-N
MW587.14 g/mol
LogP9.25
Rot. Bonds7

About tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (PubChem CID 129013595) has the molecular formula C35H36ClFN2O3 and a molecular weight of 587.14 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
PubChem CID129013595
Molecular FormulaC35H36ClFN2O3
Molecular Weight587.14 g/mol
Exact Mass586.24
IUPAC Nametert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C35H36ClFN2O3/c1-5-28(29-16-15-27(37)21-30(29)36)34(24-12-9-23(10-13-24)11-18-33(40)42-35(2,3)4)25-14-17-31-26(20-25)22-38-39(31)32-8-6-7-19-41-32/h9-18,20-22,32H,5-8,19H2,1-4H3/b18-11+,34-28+
InChIKeyRSPRMTDWZFYEEU-GTVTXYFQSA-N
XLogP9.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (CID 129013595) is tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is CC/C(=C(/c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl.
What is the InChIKey of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
The InChIKey is RSPRMTDWZFYEEU-GTVTXYFQSA-N. The full InChI is InChI=1S/C35H36ClFN2O3/c1-5-28(29-16-15-27(37)21-30(29)36)34(24-12-9-23(10-13-24)11-18-33(40)42-35(2,3)4)25-14-17-31-26(20-25)22-38-39(31)32-8-6-7-19-41-32/h9-18,20-22,32H,5-8,19H2,1-4H3/b18-11+,34-28+.
What are the key properties of tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 587.14 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 129013595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).