methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate

C17H15NO4 — CID 24767611

IUPACmethyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO4/c1-22-17(19)15(10-13-6-3-2-4-7-13)11-14-8-5-9-16(12-14)18(20)21/h2-10,12H,11H2,1H3/b15-10+
InChIKeyFRKUVEHTXIMABL-XNTDXEJSSA-N
MW297.31 g/mol
LogP3.39
Rot. Bonds5

About methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate (PubChem CID 24767611) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
PubChem CID24767611
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namemethyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO4/c1-22-17(19)15(10-13-6-3-2-4-7-13)11-14-8-5-9-16(12-14)18(20)21/h2-10,12H,11H2,1H3/b15-10+
InChIKeyFRKUVEHTXIMABL-XNTDXEJSSA-N
XLogP3.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
sodium 2-(3-nitrophenyl)acetate
CID 20571503
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
methyl (E)-2-[(2-nitrophenoxy)methyl]-3-phenylprop-2-enoate
CID 25243125
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
dimethyl 2-benzylidenebutanedioate
CID 4688794
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate (CID 24767611) is methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate?
The InChIKey is FRKUVEHTXIMABL-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15NO4/c1-22-17(19)15(10-13-6-3-2-4-7-13)11-14-8-5-9-16(12-14)18(20)21/h2-10,12H,11H2,1H3/b15-10+.
What are the key properties of methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 24767611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).