dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate

C26H28O4 — CID 11211860

IUPACdimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
SMILESCOC(=O)C(/C=C/CCc1ccccc1)=C(/C=C/CCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H28O4/c1-29-25(27)23(19-11-9-17-21-13-5-3-6-14-21)24(26(28)30-2)20-12-10-18-22-15-7-4-8-16-22/h3-8,11-16,19-20H,9-10,17-18H2,1-2H3/b19-11+,20-12+,24-23-
InChIKeyWWWNZDQJAXGSKD-KDYNUOSPSA-N
MW404.51 g/mol
LogP5.01
Rot. Bonds10

About dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate

dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate (PubChem CID 11211860) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
PubChem CID11211860
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Namedimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
SMILESCOC(=O)C(/C=C/CCc1ccccc1)=C(/C=C/CCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H28O4/c1-29-25(27)23(19-11-9-17-21-13-5-3-6-14-21)24(26(28)30-2)20-12-10-18-22-15-7-4-8-16-22/h3-8,11-16,19-20H,9-10,17-18H2,1-2H3/b19-11+,20-12+,24-23-
InChIKeyWWWNZDQJAXGSKD-KDYNUOSPSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
CID 132537123
(E)-N-methyl-5-phenylpent-2-enamide
CID 11321418
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
methyl 8-phenyloct-5-enoate
CID 54063432
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
CID 132537121
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
(E)-1-(3-methoxyphenyl)-5-phenylpent-2-en-1-one
CID 162676088
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate (CID 11211860) is dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate is COC(=O)C(/C=C/CCc1ccccc1)=C(/C=C/CCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate?
The InChIKey is WWWNZDQJAXGSKD-KDYNUOSPSA-N. The full InChI is InChI=1S/C26H28O4/c1-29-25(27)23(19-11-9-17-21-13-5-3-6-14-21)24(26(28)30-2)20-12-10-18-22-15-7-4-8-16-22/h3-8,11-16,19-20H,9-10,17-18H2,1-2H3/b19-11+,20-12+,24-23-.
What are the key properties of dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate?
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate has a molecular weight of 404.51 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate is sourced from PubChem (CID 11211860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).