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

C28H24ClFN2O2 — CID 66794870

IUPACethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H24ClFN2O2/c1-3-23(24-12-11-22(30)16-25(24)29)28(20-10-13-26-21(15-20)17-31-32-26)19-8-5-18(6-9-19)7-14-27(33)34-4-2/h5-17H,3-4H2,1-2H3,(H,31,32)/b14-7+,28-23+
InChIKeyOIDUQEMTWUPUOB-AEELIEMKSA-N
MW474.96 g/mol
LogP7.30
Rot. Bonds7

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

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate (PubChem CID 66794870) has the molecular formula C28H24ClFN2O2 and a molecular weight of 474.96 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
PubChem CID66794870
Molecular FormulaC28H24ClFN2O2
Molecular Weight474.96 g/mol
Exact Mass474.15
IUPAC Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C28H24ClFN2O2/c1-3-23(24-12-11-22(30)16-25(24)29)28(20-10-13-26-21(15-20)17-31-32-26)19-8-5-18(6-9-19)7-14-27(33)34-4-2/h5-17H,3-4H2,1-2H3,(H,31,32)/b14-7+,28-23+
InChIKeyOIDUQEMTWUPUOB-AEELIEMKSA-N
XLogP7.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 174686994
3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793700
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 66794771
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
CID 137445460
3-[4-[2-(2,4-difluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793233
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 118870189
3-[4-[2-(5-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793279
3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123382688
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
CID 137445379
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate (CID 66794870) is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate?
The InChIKey is OIDUQEMTWUPUOB-AEELIEMKSA-N. The full InChI is InChI=1S/C28H24ClFN2O2/c1-3-23(24-12-11-22(30)16-25(24)29)28(20-10-13-26-21(15-20)17-31-32-26)19-8-5-18(6-9-19)7-14-27(33)34-4-2/h5-17H,3-4H2,1-2H3,(H,31,32)/b14-7+,28-23+.
What are the key properties of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 474.96 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 66794870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).