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

C33H34ClFN2O3 — CID 90179346

IUPACethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3c(c2)CNN3C2CCCCO2)cc1
InChIInChI=1S/C33H34ClFN2O3/c1-3-27(28-15-14-26(35)20-29(28)34)33(23-11-8-22(9-12-23)10-17-32(38)39-4-2)24-13-16-30-25(19-24)21-36-37(30)31-7-5-6-18-40-31/h8-17,19-20,31,36H,3-7,18,21H2,1-2H3/b17-10+,33-27+
InChIKeyMCFNARHSBZEFQM-GTMPFSIZSA-N
MW561.10 g/mol
LogP7.78
Rot. Bonds8

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

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (PubChem CID 90179346) has the molecular formula C33H34ClFN2O3 and a molecular weight of 561.10 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
PubChem CID90179346
Molecular FormulaC33H34ClFN2O3
Molecular Weight561.10 g/mol
Exact Mass560.22
IUPAC Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3c(c2)CNN3C2CCCCO2)cc1
InChIInChI=1S/C33H34ClFN2O3/c1-3-27(28-15-14-26(35)20-29(28)34)33(23-11-8-22(9-12-23)10-17-32(38)39-4-2)24-13-16-30-25(19-24)21-36-37(30)31-7-5-6-18-40-31/h8-17,19-20,31,36H,3-7,18,21H2,1-2H3/b17-10+,33-27+
InChIKeyMCFNARHSBZEFQM-GTMPFSIZSA-N
XLogP7.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.10
LogP ≤ 57.78
H-Bond Donors ≤ 51
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 ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate (CID 90179346) is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-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-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2ccc3c(c2)CNN3C2CCCCO2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
The InChIKey is MCFNARHSBZEFQM-GTMPFSIZSA-N. The full InChI is InChI=1S/C33H34ClFN2O3/c1-3-27(28-15-14-26(35)20-29(28)34)33(23-11-8-22(9-12-23)10-17-32(38)39-4-2)24-13-16-30-25(19-24)21-36-37(30)31-7-5-6-18-40-31/h8-17,19-20,31,36H,3-7,18,21H2,1-2H3/b17-10+,33-27+.
What are the key properties of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 561.10 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 90179346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).