3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate

C33H30O4 — CID 135221457

IUPAC3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1)c1ccccc1.O=C(O)C=C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2.C16H14O2/c1-2-19-17(18)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;17-16(18)12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h3-13H,2H2,1H3;1-10,12H,11H2,(H,17,18)
InChIKeyMTQLMUQGUFIKRA-UHFFFAOYSA-N
MW490.60 g/mol
LogP7.19
Rot. Bonds8

About 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate

3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate (PubChem CID 135221457) has the molecular formula C33H30O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate
PubChem CID135221457
Molecular FormulaC33H30O4
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Name3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1)c1ccccc1.O=C(O)C=C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2.C16H14O2/c1-2-19-17(18)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;17-16(18)12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h3-13H,2H2,1H3;1-10,12H,11H2,(H,17,18)
InChIKeyMTQLMUQGUFIKRA-UHFFFAOYSA-N
XLogP7.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl N-[(Z)-2,3-diphenylprop-2-enoyl]carbamate
CID 11289421
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate?
The IUPAC name of 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate (CID 135221457) is 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate.
What is the SMILES notation for 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate?
The canonical SMILES for 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate is CCOC(=O)C(=Cc1ccccc1)c1ccccc1.O=C(O)C=C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate?
The InChIKey is MTQLMUQGUFIKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2.C16H14O2/c1-2-19-17(18)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;17-16(18)12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h3-13H,2H2,1H3;1-10,12H,11H2,(H,17,18).
What are the key properties of 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate?
3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate has a molecular weight of 490.60 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate is sourced from PubChem (CID 135221457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).