ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate

C18H22O5 — CID 101232112

IUPACethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate
SMILESCCOC(=O)/C=C/O/C(C)=C(\Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H22O5/c1-4-21-17(19)11-12-23-14(3)16(18(20)22-5-2)13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3/b12-11+,16-14+
InChIKeyRXEVPJWFUPLVOA-SIDAKMONSA-N
MW318.37 g/mol
LogP3.16
Rot. Bonds8

About ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate

ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate (PubChem CID 101232112) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate
PubChem CID101232112
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate
SMILESCCOC(=O)/C=C/O/C(C)=C(\Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H22O5/c1-4-21-17(19)11-12-23-14(3)16(18(20)22-5-2)13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3/b12-11+,16-14+
InChIKeyRXEVPJWFUPLVOA-SIDAKMONSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
CID 10019913
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
ethyl 2-phenylacetate
CID 7590
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
dibenzyl-(2-ethoxy-2-oxoethylidene)azanium
CID 11315564
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate?
The IUPAC name of ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate (CID 101232112) is ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate is CCOC(=O)/C=C/O/C(C)=C(\Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate?
The InChIKey is RXEVPJWFUPLVOA-SIDAKMONSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-21-17(19)11-12-23-14(3)16(18(20)22-5-2)13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3/b12-11+,16-14+.
What are the key properties of ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate?
ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate is sourced from PubChem (CID 101232112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).