[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C17H12ClNO5 — CID 2367604

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO5/c18-14-8-5-13(6-9-14)16(20)11-24-17(21)10-7-12-3-1-2-4-15(12)19(22)23/h1-10H,11H2/b10-7+
InChIKeyQGEWFMLYVUAPKP-JXMROGBWSA-N
MW345.74 g/mol
LogP3.69
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2367604) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2367604
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO5/c18-14-8-5-13(6-9-14)16(20)11-24-17(21)10-7-12-3-1-2-4-15(12)19(22)23/h1-10H,11H2/b10-7+
InChIKeyQGEWFMLYVUAPKP-JXMROGBWSA-N
XLogP3.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.69
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

phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2-nitrophenyl)prop-2-enoate
CID 4291252
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605089
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533840
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2367604) is [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is QGEWFMLYVUAPKP-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12ClNO5/c18-14-8-5-13(6-9-14)16(20)11-24-17(21)10-7-12-3-1-2-4-15(12)19(22)23/h1-10H,11H2/b10-7+.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 345.74 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2367604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).