4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene

C18H18N2O6 — CID 88595164

IUPAC4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(CC/C=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H18N2O6/c1-25-17-8-7-13(11-18(17)26-2)5-3-4-6-14-9-15(19(21)22)12-16(10-14)20(23)24/h4,6-12H,3,5H2,1-2H3/b6-4+
InChIKeyWXIFUFOABZEVNJ-GQCTYLIASA-N
MW358.35 g/mol
LogP4.17
Rot. Bonds8

About 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene

4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene (PubChem CID 88595164) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene
PubChem CID88595164
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(CC/C=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H18N2O6/c1-25-17-8-7-13(11-18(17)26-2)5-3-4-6-14-9-15(19(21)22)12-16(10-14)20(23)24/h4,6-12H,3,5H2,1-2H3/b6-4+
InChIKeyWXIFUFOABZEVNJ-GQCTYLIASA-N
XLogP4.17
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
CID 70063996

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene (CID 88595164) is 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene is COc1ccc(CC/C=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene?
The InChIKey is WXIFUFOABZEVNJ-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-17-8-7-13(11-18(17)26-2)5-3-4-6-14-9-15(19(21)22)12-16(10-14)20(23)24/h4,6-12H,3,5H2,1-2H3/b6-4+.
What are the key properties of 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene?
4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene has a molecular weight of 358.35 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(3,5-dinitrophenyl)but-3-enyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 88595164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).