(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one

C17H14N2O6 — CID 90228050

IUPAC(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O6/c1-11-3-8-17(25-2)14(9-11)16(20)7-5-12-4-6-13(18(21)22)10-15(12)19(23)24/h3-10H,1-2H3/b7-5+
InChIKeyDSJBKUZSUKDVGL-FNORWQNLSA-N
MW342.31 g/mol
LogP3.72
Rot. Bonds6

About (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one

(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 90228050) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID90228050
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O6/c1-11-3-8-17(25-2)14(9-11)16(20)7-5-12-4-6-13(18(21)22)10-15(12)19(23)24/h3-10H,1-2H3/b7-5+
InChIKeyDSJBKUZSUKDVGL-FNORWQNLSA-N
XLogP3.72
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9040214
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
3-(diethylamino)-1-(2-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 69494925
methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate
CID 86890065
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 90228050) is (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one is COc1ccc(C)cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is DSJBKUZSUKDVGL-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-11-3-8-17(25-2)14(9-11)16(20)7-5-12-4-6-13(18(21)22)10-15(12)19(23)24/h3-10H,1-2H3/b7-5+.
What are the key properties of (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 342.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 90228050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).