[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C25H21NO5 — CID 7811926

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-17-6-11-20(12-7-17)24(28)25(21-13-8-18(2)9-14-21)31-23(27)15-10-19-4-3-5-22(16-19)26(29)30/h3-16,25H,1-2H3/b15-10+/t25-/m0/s1
InChIKeyXJVZMKMPMGDIQU-HFRIYAALSA-N
MW415.45 g/mol
LogP5.39
Rot. Bonds7

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7811926) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7811926
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-17-6-11-20(12-7-17)24(28)25(21-13-8-18(2)9-14-21)31-23(27)15-10-19-4-3-5-22(16-19)26(29)30/h3-16,25H,1-2H3/b15-10+/t25-/m0/s1
InChIKeyXJVZMKMPMGDIQU-HFRIYAALSA-N
XLogP5.39
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.39
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

[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 18285359
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8760521
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7811926) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1ccc(C(=O)[C@@H](OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is XJVZMKMPMGDIQU-HFRIYAALSA-N. The full InChI is InChI=1S/C25H21NO5/c1-17-6-11-20(12-7-17)24(28)25(21-13-8-18(2)9-14-21)31-23(27)15-10-19-4-3-5-22(16-19)26(29)30/h3-16,25H,1-2H3/b15-10+/t25-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7811926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).