bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate

C20H17NO4 — CID 174499204

IUPACbis(2-phenylethenyl) (E)-2-aminobut-2-enedioate
SMILESN/C(=C/C(=O)OC=Cc1ccccc1)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C20H17NO4/c21-18(20(23)25-14-12-17-9-5-2-6-10-17)15-19(22)24-13-11-16-7-3-1-4-8-16/h1-15H,21H2/b13-11?,14-12?,18-15+
InChIKeyCZIFMVPMPIOXQM-KXNBIFAFSA-N
MW335.36 g/mol
LogP3.26
Rot. Bonds6

About bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate

bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate (PubChem CID 174499204) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate.

Molecular Properties

Compound Namebis(2-phenylethenyl) (E)-2-aminobut-2-enedioate
PubChem CID174499204
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Namebis(2-phenylethenyl) (E)-2-aminobut-2-enedioate
SMILESN/C(=C/C(=O)OC=Cc1ccccc1)C(=O)OC=Cc1ccccc1
InChIInChI=1S/C20H17NO4/c21-18(20(23)25-14-12-17-9-5-2-6-10-17)15-19(22)24-13-11-16-7-3-1-4-8-16/h1-15H,21H2/b13-11?,14-12?,18-15+
InChIKeyCZIFMVPMPIOXQM-KXNBIFAFSA-N
XLogP3.26
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238
calcium;hydride;2-phenylethenyl prop-2-enoate
CID 174470011
2-phenylethenyl 2-oxobutanoate
CID 68843055
2-phenylethenyl prop-2-enoate;silyloxysilane
CID 173165185
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
3-oxo-3-(2-phenylethenoxy)propanoic acid
CID 89421619
2-phenylethenyl propanoate
CID 15502186
2-phenylethenyl 2,3-dihydroxypropanoate
CID 141412154
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
2-phenylethenyl 3-hydroxypropanoate
CID 174401435

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate?
The IUPAC name of bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate (CID 174499204) is bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate.
What is the SMILES notation for bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate?
The canonical SMILES for bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate is N/C(=C/C(=O)OC=Cc1ccccc1)C(=O)OC=Cc1ccccc1.
What is the InChIKey of bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate?
The InChIKey is CZIFMVPMPIOXQM-KXNBIFAFSA-N. The full InChI is InChI=1S/C20H17NO4/c21-18(20(23)25-14-12-17-9-5-2-6-10-17)15-19(22)24-13-11-16-7-3-1-4-8-16/h1-15H,21H2/b13-11?,14-12?,18-15+.
What are the key properties of bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate?
bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate has a molecular weight of 335.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethenyl) (E)-2-aminobut-2-enedioate is sourced from PubChem (CID 174499204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).