methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate

C17H19NO5 — CID 11255574

IUPACmethyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate
SMILESCOC(=O)/C=C/CN(C/C=C/C(=O)OC)c1ccccc1C=O
InChIInChI=1S/C17H19NO5/c1-22-16(20)9-5-11-18(12-6-10-17(21)23-2)15-8-4-3-7-14(15)13-19/h3-10,13H,11-12H2,1-2H3/b9-5+,10-6+
InChIKeyGEPRKKJIWDOOCF-NXZHAISVSA-N
MW317.34 g/mol
LogP1.76
Rot. Bonds8

About methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate

methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate (PubChem CID 11255574) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate
PubChem CID11255574
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate
SMILESCOC(=O)/C=C/CN(C/C=C/C(=O)OC)c1ccccc1C=O
InChIInChI=1S/C17H19NO5/c1-22-16(20)9-5-11-18(12-6-10-17(21)23-2)15-8-4-3-7-14(15)13-19/h3-10,13H,11-12H2,1-2H3/b9-5+,10-6+
InChIKeyGEPRKKJIWDOOCF-NXZHAISVSA-N
XLogP1.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate?
The IUPAC name of methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate (CID 11255574) is methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate is COC(=O)/C=C/CN(C/C=C/C(=O)OC)c1ccccc1C=O.
What is the InChIKey of methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate?
The InChIKey is GEPRKKJIWDOOCF-NXZHAISVSA-N. The full InChI is InChI=1S/C17H19NO5/c1-22-16(20)9-5-11-18(12-6-10-17(21)23-2)15-8-4-3-7-14(15)13-19/h3-10,13H,11-12H2,1-2H3/b9-5+,10-6+.
What are the key properties of methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate?
methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate has a molecular weight of 317.34 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate is sourced from PubChem (CID 11255574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).