[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C23H17NO5 — CID 7852487

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)O[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17NO5/c25-21(16-13-17-11-14-20(15-12-17)24(27)28)29-23(19-9-5-2-6-10-19)22(26)18-7-3-1-4-8-18/h1-16,23H/b16-13+/t23-/m0/s1
InChIKeyLXSGLNRVAUOERO-IGVGMEOHSA-N
MW387.39 g/mol
LogP4.78
Rot. Bonds7

About [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852487) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852487
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)O[C@H](C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17NO5/c25-21(16-13-17-11-14-20(15-12-17)24(27)28)29-23(19-9-5-2-6-10-19)22(26)18-7-3-1-4-8-18/h1-16,23H/b16-13+/t23-/m0/s1
InChIKeyLXSGLNRVAUOERO-IGVGMEOHSA-N
XLogP4.78
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.78
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-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961271
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7811926
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346253
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 18285359
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790575
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852487) is [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)O[C@H](C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is LXSGLNRVAUOERO-IGVGMEOHSA-N. The full InChI is InChI=1S/C23H17NO5/c25-21(16-13-17-11-14-20(15-12-17)24(27)28)29-23(19-9-5-2-6-10-19)22(26)18-7-3-1-4-8-18/h1-16,23H/b16-13+/t23-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 387.39 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).