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

C25H21NO5 — CID 18285359

IUPAC[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)C(OC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-17-7-11-20(12-8-17)24(28)25(21-13-9-18(2)10-14-21)31-23(27)16-15-19-5-3-4-6-22(19)26(29)30/h3-16,25H,1-2H3/b16-15+
InChIKeyHFVPZINJSKWEJO-FOCLMDBBSA-N
MW415.45 g/mol
LogP5.39
Rot. Bonds7

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

[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 18285359) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID18285359
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)C(OC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-17-7-11-20(12-8-17)24(28)25(21-13-9-18(2)10-14-21)31-23(27)16-15-19-5-3-4-6-22(19)26(29)30/h3-16,25H,1-2H3/b16-15+
InChIKeyHFVPZINJSKWEJO-FOCLMDBBSA-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

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7811926
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7889835
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487
1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 56793354
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 18285359) is [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is Cc1ccc(C(=O)C(OC(=O)/C=C/c2ccccc2[N+](=O)[O-])c2ccc(C)cc2)cc1.
What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is HFVPZINJSKWEJO-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H21NO5/c1-17-7-11-20(12-8-17)24(28)25(21-13-9-18(2)10-14-21)31-23(27)16-15-19-5-3-4-6-22(19)26(29)30/h3-16,25H,1-2H3/b16-15+.
What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-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 [1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 18285359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).