dibenzyl 2-(2-phenylethenyl)but-2-enedioate

C26H22O4 — CID 174770174

IUPACdibenzyl 2-(2-phenylethenyl)but-2-enedioate
SMILESO=C(C=C(C=Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H22O4/c27-25(29-19-22-12-6-2-7-13-22)18-24(17-16-21-10-4-1-5-11-21)26(28)30-20-23-14-8-3-9-15-23/h1-18H,19-20H2
InChIKeyHDRXRLMAJSYIDW-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.11
Rot. Bonds8

About dibenzyl 2-(2-phenylethenyl)but-2-enedioate

dibenzyl 2-(2-phenylethenyl)but-2-enedioate (PubChem CID 174770174) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is dibenzyl 2-(2-phenylethenyl)but-2-enedioate.

Molecular Properties

Compound Namedibenzyl 2-(2-phenylethenyl)but-2-enedioate
PubChem CID174770174
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namedibenzyl 2-(2-phenylethenyl)but-2-enedioate
SMILESO=C(C=C(C=Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H22O4/c27-25(29-19-22-12-6-2-7-13-22)18-24(17-16-21-10-4-1-5-11-21)26(28)30-20-23-14-8-3-9-15-23/h1-18H,19-20H2
InChIKeyHDRXRLMAJSYIDW-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.11
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

acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
CID 131878214
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-but-2-enoate
CID 5356259

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(2-phenylethenyl)but-2-enedioate?
The IUPAC name of dibenzyl 2-(2-phenylethenyl)but-2-enedioate (CID 174770174) is dibenzyl 2-(2-phenylethenyl)but-2-enedioate.
What is the SMILES notation for dibenzyl 2-(2-phenylethenyl)but-2-enedioate?
The canonical SMILES for dibenzyl 2-(2-phenylethenyl)but-2-enedioate is O=C(C=C(C=Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(2-phenylethenyl)but-2-enedioate?
The InChIKey is HDRXRLMAJSYIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c27-25(29-19-22-12-6-2-7-13-22)18-24(17-16-21-10-4-1-5-11-21)26(28)30-20-23-14-8-3-9-15-23/h1-18H,19-20H2.
What are the key properties of dibenzyl 2-(2-phenylethenyl)but-2-enedioate?
dibenzyl 2-(2-phenylethenyl)but-2-enedioate has a molecular weight of 398.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(2-phenylethenyl)but-2-enedioate is sourced from PubChem (CID 174770174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).