methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate

C20H16BrNO5 — CID 102456879

IUPACmethyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=N\C(=C(\Br)C(=O)OC)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H16BrNO5/c1-26-19(24)15(21)16(13-9-5-3-6-10-13)22-17(20(25)27-2)18(23)14-11-7-4-8-12-14/h3-12H,1-2H3/b16-15+,22-17-
InChIKeyUMUAENAPMVNOQD-QZCDUAAVSA-N
MW430.25 g/mol
LogP3.42
Rot. Bonds6

About methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate

methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate (PubChem CID 102456879) has the molecular formula C20H16BrNO5 and a molecular weight of 430.25 g/mol. Its IUPAC name is methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate
PubChem CID102456879
Molecular FormulaC20H16BrNO5
Molecular Weight430.25 g/mol
Exact Mass429.02
IUPAC Namemethyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=N\C(=C(\Br)C(=O)OC)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H16BrNO5/c1-26-19(24)15(21)16(13-9-5-3-6-10-13)22-17(20(25)27-2)18(23)14-11-7-4-8-12-14/h3-12H,1-2H3/b16-15+,22-17-
InChIKeyUMUAENAPMVNOQD-QZCDUAAVSA-N
XLogP3.42
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
methyl (Z)-3-bromo-2-(methylideneamino)-3-phenylprop-2-enoate
CID 15192270
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
CID 157228504
CID 157228504
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate (CID 102456879) is methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate is COC(=O)/C(=N\C(=C(\Br)C(=O)OC)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate?
The InChIKey is UMUAENAPMVNOQD-QZCDUAAVSA-N. The full InChI is InChI=1S/C20H16BrNO5/c1-26-19(24)15(21)16(13-9-5-3-6-10-13)22-17(20(25)27-2)18(23)14-11-7-4-8-12-14/h3-12H,1-2H3/b16-15+,22-17-.
What are the key properties of methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate?
methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate has a molecular weight of 430.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-bromo-3-[(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 102456879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).