1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate

C26H32F5NO10Si — CID 122392210

IUPAC1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
SMILESCOc1cc(C(C)OC(=O)CCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H32F5NO10Si/c1-15(42-20(33)9-6-7-12-43(37-3,38-4)39-5)16-13-18(36-2)19(14-17(16)32(34)35)40-10-8-11-41-26-24(30)22(28)21(27)23(29)25(26)31/h13-15H,6-12H2,1-5H3
InChIKeyOPWZZBPYKHSEKQ-UHFFFAOYSA-N
MW641.62 g/mol
LogP5.80
Rot. Bonds18

About 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate

1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate (PubChem CID 122392210) has the molecular formula C26H32F5NO10Si and a molecular weight of 641.62 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
PubChem CID122392210
Molecular FormulaC26H32F5NO10Si
Molecular Weight641.62 g/mol
Exact Mass641.17
IUPAC Name1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
SMILESCOc1cc(C(C)OC(=O)CCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H32F5NO10Si/c1-15(42-20(33)9-6-7-12-43(37-3,38-4)39-5)16-13-18(36-2)19(14-17(16)32(34)35)40-10-8-11-41-26-24(30)22(28)21(27)23(29)25(26)31/h13-15H,6-12H2,1-5H3
InChIKeyOPWZZBPYKHSEKQ-UHFFFAOYSA-N
XLogP5.80
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate
CID 102049360
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene
CID 58840403
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 176552008

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate (CID 122392210) is 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate is COc1cc(C(C)OC(=O)CCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OCCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate?
The InChIKey is OPWZZBPYKHSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F5NO10Si/c1-15(42-20(33)9-6-7-12-43(37-3,38-4)39-5)16-13-18(36-2)19(14-17(16)32(34)35)40-10-8-11-41-26-24(30)22(28)21(27)23(29)25(26)31/h13-15H,6-12H2,1-5H3.
What are the key properties of 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate?
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate has a molecular weight of 641.62 g/mol, XLogP of 5.80, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate is sourced from PubChem (CID 122392210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).