2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane

C32H49NO7Si2 — CID 166173162

IUPAC2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1CC=C(C)C
InChIInChI=1S/C32H49NO7Si2/c1-25(2)10-14-29-27(21-28(22-32(29)36-3)39-23-37-16-18-41(4,5)6)13-11-26-12-15-31(30(20-26)33(34)35)40-24-38-17-19-42(7,8)9/h10-13,15,20-22H,14,16-19,23-24H2,1-9H3/b13-11+
InChIKeyPIQNFJWCLSPNNN-ACCUITESSA-N
MW615.92 g/mol
LogP8.66
Rot. Bonds18

About 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane

2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 166173162) has the molecular formula C32H49NO7Si2 and a molecular weight of 615.92 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
PubChem CID166173162
Molecular FormulaC32H49NO7Si2
Molecular Weight615.92 g/mol
Exact Mass615.30
IUPAC Name2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1CC=C(C)C
InChIInChI=1S/C32H49NO7Si2/c1-25(2)10-14-29-27(21-28(22-32(29)36-3)39-23-37-16-18-41(4,5)6)13-11-26-12-15-31(30(20-26)33(34)35)40-24-38-17-19-42(7,8)9/h10-13,15,20-22H,14,16-19,23-24H2,1-9H3/b13-11+
InChIKeyPIQNFJWCLSPNNN-ACCUITESSA-N
XLogP8.66
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
CID 166173173
2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane
CID 174070177
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)-3-nitrophenyl]ethenyl]-2-(3-methylbut-2-enyl)benzene
CID 68976724
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
2-[[4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenoxy]methoxy]ethyl-trimethylsilane
CID 166173145
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 25050822
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
3-methyl-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 86607089
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
CID 89207407
trimethyl-[2-[(2-methyl-5-nitrophenoxy)methoxy]ethyl]silane
CID 173236661

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (CID 166173162) is 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is COc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1CC=C(C)C.
What is the InChIKey of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is PIQNFJWCLSPNNN-ACCUITESSA-N. The full InChI is InChI=1S/C32H49NO7Si2/c1-25(2)10-14-29-27(21-28(22-32(29)36-3)39-23-37-16-18-41(4,5)6)13-11-26-12-15-31(30(20-26)33(34)35)40-24-38-17-19-42(7,8)9/h10-13,15,20-22H,14,16-19,23-24H2,1-9H3/b13-11+.
What are the key properties of 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 615.92 g/mol, XLogP of 8.66, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166173162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).