ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

C23H21NO4 — CID 139260047

IUPACethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C23H21NO4/c1-3-18(23(27)28-4-2)19-15-20(25)24(22(19)26)21(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19,21H,1,4,15H2,2H3/t19-/m1/s1
InChIKeyQLXZDVHMROFVBS-LJQANCHMSA-N
MW375.42 g/mol
LogP3.43
Rot. Bonds6

About ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260047) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
PubChem CID139260047
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Nameethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C23H21NO4/c1-3-18(23(27)28-4-2)19-15-20(25)24(22(19)26)21(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19,21H,1,4,15H2,2H3/t19-/m1/s1
InChIKeyQLXZDVHMROFVBS-LJQANCHMSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (CID 139260047) is ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The InChIKey is QLXZDVHMROFVBS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21NO4/c1-3-18(23(27)28-4-2)19-15-20(25)24(22(19)26)21(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19,21H,1,4,15H2,2H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 375.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-benzhydryl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).