ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate

C33H28ClN3O2 — CID 140753675

IUPACethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(\c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C33H28ClN3O2/c1-2-39-31(38)17-9-22-6-10-26(11-7-22)32(27-14-12-24(13-15-27)28-20-36-37-21-28)33(25-4-3-5-25)29-16-8-23(19-35)18-30(29)34/h6-18,20-21,25H,2-5H2,1H3,(H,36,37)/b17-9+,33-32+
InChIKeyFYBCUUQYRMMPPL-CJKRBVGJSA-N
MW534.06 g/mol
LogP7.94
Rot. Bonds8

About ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate (PubChem CID 140753675) has the molecular formula C33H28ClN3O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate
PubChem CID140753675
Molecular FormulaC33H28ClN3O2
Molecular Weight534.06 g/mol
Exact Mass533.19
IUPAC Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(\c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C33H28ClN3O2/c1-2-39-31(38)17-9-22-6-10-26(11-7-22)32(27-14-12-24(13-15-27)28-20-36-37-21-28)33(25-4-3-5-25)29-16-8-23(19-35)18-30(29)34/h6-18,20-21,25H,2-5H2,1H3,(H,36,37)/b17-9+,33-32+
InChIKeyFYBCUUQYRMMPPL-CJKRBVGJSA-N
XLogP7.94
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate
CID 140753668
tert-butyl 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoate
CID 123589088
(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 78425809
(E)-3-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-2-(2-chloro-4-cyanophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 144718274
ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate
CID 140753678
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CID 123139458
ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 174686994
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 66794870
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 86270613
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-(4-cyano-2-fluorophenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
CID 71745920
(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745165
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate (CID 140753675) is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(\c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
The InChIKey is FYBCUUQYRMMPPL-CJKRBVGJSA-N. The full InChI is InChI=1S/C33H28ClN3O2/c1-2-39-31(38)17-9-22-6-10-26(11-7-22)32(27-14-12-24(13-15-27)28-20-36-37-21-28)33(25-4-3-5-25)29-16-8-23(19-35)18-30(29)34/h6-18,20-21,25H,2-5H2,1H3,(H,36,37)/b17-9+,33-32+.
What are the key properties of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate has a molecular weight of 534.06 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 140753675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).