methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate

C17H22N2O8Si — CID 54366928

IUPACmethyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate
SMILESC=C(O[Si](C)(C)C)C(=NOCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C17H22N2O8Si/c1-12(27-28(3,4)5)16(17(21)24-2)18-26-11-15(20)25-10-13-6-8-14(9-7-13)19(22)23/h6-9H,1,10-11H2,2-5H3
InChIKeyUQLBYJWCMDIRTE-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.55
Rot. Bonds10

About methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate

methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate (PubChem CID 54366928) has the molecular formula C17H22N2O8Si and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate
PubChem CID54366928
Molecular FormulaC17H22N2O8Si
Molecular Weight410.46 g/mol
Exact Mass410.11
IUPAC Namemethyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate
SMILESC=C(O[Si](C)(C)C)C(=NOCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C17H22N2O8Si/c1-12(27-28(3,4)5)16(17(21)24-2)18-26-11-15(20)25-10-13-6-8-14(9-7-13)19(22)23/h6-9H,1,10-11H2,2-5H3
InChIKeyUQLBYJWCMDIRTE-UHFFFAOYSA-N
XLogP2.55
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
CID 173348266
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 2968573
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate?
The IUPAC name of methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate (CID 54366928) is methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate.
What is the SMILES notation for methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate?
The canonical SMILES for methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate is C=C(O[Si](C)(C)C)C(=NOCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate?
The InChIKey is UQLBYJWCMDIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8Si/c1-12(27-28(3,4)5)16(17(21)24-2)18-26-11-15(20)25-10-13-6-8-14(9-7-13)19(22)23/h6-9H,1,10-11H2,2-5H3.
What are the key properties of methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate?
methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate has a molecular weight of 410.46 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]imino-3-trimethylsilyloxybut-3-enoate is sourced from PubChem (CID 54366928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).