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

C20H33NO9Si — CID 102049360

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate
SMILESCCCC(OC(=O)CCCC[Si](OC)(OC)OC)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H33NO9Si/c1-7-10-17(15-13-18(25-2)19(26-3)14-16(15)21(23)24)30-20(22)11-8-9-12-31(27-4,28-5)29-6/h13-14,17H,7-12H2,1-6H3
InChIKeyDZDLVDOWXKQLDU-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.04
Rot. Bonds15

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

1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate (PubChem CID 102049360) has the molecular formula C20H33NO9Si and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate
PubChem CID102049360
Molecular FormulaC20H33NO9Si
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate
SMILESCCCC(OC(=O)CCCC[Si](OC)(OC)OC)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H33NO9Si/c1-7-10-17(15-13-18(25-2)19(26-3)14-16(15)21(23)24)30-20(22)11-8-9-12-31(27-4,28-5)29-6/h13-14,17H,7-12H2,1-6H3
InChIKeyDZDLVDOWXKQLDU-UHFFFAOYSA-N
XLogP4.04
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.04
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-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
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)ethyl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 6287287
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
methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate
CID 161294466
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate (CID 102049360) is 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate is CCCC(OC(=O)CCCC[Si](OC)(OC)OC)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate?
The InChIKey is DZDLVDOWXKQLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO9Si/c1-7-10-17(15-13-18(25-2)19(26-3)14-16(15)21(23)24)30-20(22)11-8-9-12-31(27-4,28-5)29-6/h13-14,17H,7-12H2,1-6H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate?
1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate has a molecular weight of 459.57 g/mol, XLogP of 4.04, 15 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)butyl 5-trimethoxysilylpentanoate is sourced from PubChem (CID 102049360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).