ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate

C33H36N2O2 — CID 140753678

IUPACethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C33H36N2O2/c1-2-37-31(36)20-13-25-11-14-28(15-12-25)33(32(27-9-6-10-27)26-7-4-3-5-8-26)29-16-18-30(19-17-29)35-23-21-34-22-24-35/h3-5,7-8,11-20,27,34H,2,6,9-10,21-24H2,1H3/b20-13+,33-32-
InChIKeyMMPNDNVKIWZGCA-QFLJEEOPSA-N
MW492.66 g/mol
LogP6.43
Rot. Bonds8

About ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate (PubChem CID 140753678) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate
PubChem CID140753678
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Nameethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C33H36N2O2/c1-2-37-31(36)20-13-25-11-14-28(15-12-25)33(32(27-9-6-10-27)26-7-4-3-5-8-26)29-16-18-30(19-17-29)35-23-21-34-22-24-35/h3-5,7-8,11-20,27,34H,2,6,9-10,21-24H2,1H3/b20-13+,33-32-
InChIKeyMMPNDNVKIWZGCA-QFLJEEOPSA-N
XLogP6.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 78425809
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
ethyl (E)-3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 141319024
(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
CID 161309359
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
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
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate (CID 140753678) is ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate?
The InChIKey is MMPNDNVKIWZGCA-QFLJEEOPSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-2-37-31(36)20-13-25-11-14-28(15-12-25)33(32(27-9-6-10-27)26-7-4-3-5-8-26)29-16-18-30(19-17-29)35-23-21-34-22-24-35/h3-5,7-8,11-20,27,34H,2,6,9-10,21-24H2,1H3/b20-13+,33-32-.
What are the key properties of ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate has a molecular weight of 492.66 g/mol, XLogP of 6.43, 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-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 140753678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).