[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C18H15NO5 — CID 7852929

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15NO5/c1-13-7-9-15(11-16(13)19(22)23)17(20)12-24-18(21)10-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyIOIGDQJPTDXJRN-CSKARUKUSA-N
MW325.32 g/mol
LogP3.34
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7852929) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7852929
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15NO5/c1-13-7-9-15(11-16(13)19(22)23)17(20)12-24-18(21)10-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyIOIGDQJPTDXJRN-CSKARUKUSA-N
XLogP3.34
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8516992
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712503
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2367604

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7852929) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1ccc(C(=O)COC(=O)/C=C/c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is IOIGDQJPTDXJRN-CSKARUKUSA-N. The full InChI is InChI=1S/C18H15NO5/c1-13-7-9-15(11-16(13)19(22)23)17(20)12-24-18(21)10-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 325.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7852929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).