methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate

C18H16N2O2 — CID 138982955

IUPACmethyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1C=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C18H16N2O2/c1-22-18(21)17(11-14-7-3-2-4-8-14)12-15-9-5-6-10-16(15)13-20-19/h2-10,12-13H,11H2,1H3/b17-12+
InChIKeyOVDZLPGGQVSPIL-SFQUDFHCSA-N
MW292.34 g/mol
LogP3.13
Rot. Bonds5

About methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate

methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate (PubChem CID 138982955) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate
PubChem CID138982955
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Namemethyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1C=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C18H16N2O2/c1-22-18(21)17(11-14-7-3-2-4-8-14)12-15-9-5-6-10-16(15)13-20-19/h2-10,12-13H,11H2,1H3/b17-12+
InChIKeyOVDZLPGGQVSPIL-SFQUDFHCSA-N
XLogP3.13
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
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methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
methyl (E)-2-benzyloct-2-enoate
CID 11010254
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl 2-benzylprop-2-enoate
CID 575761
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
CID 139716738
methyl 2-diazo-5-phenylpentanoate
CID 74317102
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate (CID 138982955) is methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate is COC(=O)/C(=C/c1ccccc1C=[N+]=[N-])Cc1ccccc1.
What is the InChIKey of methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate?
The InChIKey is OVDZLPGGQVSPIL-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-22-18(21)17(11-14-7-3-2-4-8-14)12-15-9-5-6-10-16(15)13-20-19/h2-10,12-13H,11H2,1H3/b17-12+.
What are the key properties of methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate?
methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 138982955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).