1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene

C32H28N2O8S — CID 87211098

IUPAC1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
SMILESCOc1ccc(C(/C=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)C(/C=C/c2ccccc2[N+](=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H28N2O8S/c1-41-27-17-11-25(12-18-27)31(21-15-23-7-3-5-9-29(23)33(35)36)43(39,40)32(26-13-19-28(42-2)20-14-26)22-16-24-8-4-6-10-30(24)34(37)38/h3-22,31-32H,1-2H3/b21-15+,22-16+
InChIKeySDVHNJRZXOLEOR-YHARCJFQSA-N
MW600.65 g/mol
LogP7.14
Rot. Bonds12

About 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene

1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene (PubChem CID 87211098) has the molecular formula C32H28N2O8S and a molecular weight of 600.65 g/mol. Its IUPAC name is 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
PubChem CID87211098
Molecular FormulaC32H28N2O8S
Molecular Weight600.65 g/mol
Exact Mass600.16
IUPAC Name1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
SMILESCOc1ccc(C(/C=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)C(/C=C/c2ccccc2[N+](=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H28N2O8S/c1-41-27-17-11-25(12-18-27)31(21-15-23-7-3-5-9-29(23)33(35)36)43(39,40)32(26-13-19-28(42-2)20-14-26)22-16-24-8-4-6-10-30(24)34(37)38/h3-22,31-32H,1-2H3/b21-15+,22-16+
InChIKeySDVHNJRZXOLEOR-YHARCJFQSA-N
XLogP7.14
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[3-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
CID 173033126
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 68531173
1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
CID 142801189
1-[3-[3-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethylbenzene
CID 68535782
2-ethoxy-6-[3-[3-(3-ethoxy-2-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]phenol
CID 68534181
1-[(E)-3-[(E)-3-(2,4-dimethoxy-3-methylphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2,4-dimethoxy-3-methylbenzene
CID 87210915
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene?
The IUPAC name of 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene (CID 87211098) is 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene.
What is the SMILES notation for 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene?
The canonical SMILES for 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene is COc1ccc(C(/C=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)C(/C=C/c2ccccc2[N+](=O)[O-])c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene?
The InChIKey is SDVHNJRZXOLEOR-YHARCJFQSA-N. The full InChI is InChI=1S/C32H28N2O8S/c1-41-27-17-11-25(12-18-27)31(21-15-23-7-3-5-9-29(23)33(35)36)43(39,40)32(26-13-19-28(42-2)20-14-26)22-16-24-8-4-6-10-30(24)34(37)38/h3-22,31-32H,1-2H3/b21-15+,22-16+.
What are the key properties of 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene?
1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene has a molecular weight of 600.65 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene is sourced from PubChem (CID 87211098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).