1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate

C18H29NO9Si — CID 102027643

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
SMILESCOc1cc(C(C)OC(=O)CCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H29NO9Si/c1-13(14-11-16(23-2)17(24-3)12-15(14)19(21)22)28-18(20)9-7-8-10-29(25-4,26-5)27-6/h11-13H,7-10H2,1-6H3
InChIKeyCMFMJJISXAPUPX-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.26
Rot. Bonds13

About 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate

1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate (PubChem CID 102027643) has the molecular formula C18H29NO9Si and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
PubChem CID102027643
Molecular FormulaC18H29NO9Si
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
SMILESCOc1cc(C(C)OC(=O)CCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H29NO9Si/c1-13(14-11-16(23-2)17(24-3)12-15(14)19(21)22)28-18(20)9-7-8-10-29(25-4,26-5)27-6/h11-13H,7-10H2,1-6H3
InChIKeyCMFMJJISXAPUPX-UHFFFAOYSA-N
XLogP3.26
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate
CID 102049360
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate (CID 102027643) is 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate is COc1cc(C(C)OC(=O)CCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate?
The InChIKey is CMFMJJISXAPUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO9Si/c1-13(14-11-16(23-2)17(24-3)12-15(14)19(21)22)28-18(20)9-7-8-10-29(25-4,26-5)27-6/h11-13H,7-10H2,1-6H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate?
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate has a molecular weight of 431.51 g/mol, XLogP of 3.26, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate is sourced from PubChem (CID 102027643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).