diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate

C22H24O4 — CID 154407365

IUPACdiethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
SMILESCCOC(=O)/C(CCc1ccccc1)=C(\C(=O)OCC)c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)19(16-15-17-11-7-5-8-12-17)20(22(24)26-4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3/b20-19-
InChIKeySBHUNCVHDRZQSZ-VXPUYCOJSA-N
MW352.43 g/mol
LogP4.20
Rot. Bonds8

About diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate

diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate (PubChem CID 154407365) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
PubChem CID154407365
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
SMILESCCOC(=O)/C(CCc1ccccc1)=C(\C(=O)OCC)c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)19(16-15-17-11-7-5-8-12-17)20(22(24)26-4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3/b20-19-
InChIKeySBHUNCVHDRZQSZ-VXPUYCOJSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl 2-imino-4-phenylbutanoate
CID 89001230
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl 2-oxo-2-phenylacetate
CID 15349
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate (CID 154407365) is diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate is CCOC(=O)/C(CCc1ccccc1)=C(\C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate?
The InChIKey is SBHUNCVHDRZQSZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-25-21(23)19(16-15-17-11-7-5-8-12-17)20(22(24)26-4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3/b20-19-.
What are the key properties of diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate?
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate has a molecular weight of 352.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate is sourced from PubChem (CID 154407365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).