[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate

C32H40F18N2O7Si — CID 132548968

IUPAC[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate
SMILESCO[Si](CCCCNC(=O)OC(c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(OC)OC
InChIInChI=1S/C32H40F18N2O7Si/c1-18(2)23(59-24(53)51-14-6-7-15-60(56-3,57-4)58-5)21-16-19(10-8-12-25(33,34)27(37,38)29(41,42)31(45,46)47)20(17-22(21)52(54)55)11-9-13-26(35,36)28(39,40)30(43,44)32(48,49)50/h16-18,23H,6-15H2,1-5H3,(H,51,53)
InChIKeyPUEWZGNSKLHKCT-UHFFFAOYSA-N
MW934.73 g/mol
LogP11.26
Rot. Bonds24

About [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate

[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate (PubChem CID 132548968) has the molecular formula C32H40F18N2O7Si and a molecular weight of 934.73 g/mol. Its IUPAC name is [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate.

Molecular Properties

Compound Name[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate
PubChem CID132548968
Molecular FormulaC32H40F18N2O7Si
Molecular Weight934.73 g/mol
Exact Mass934.23
IUPAC Name[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate
SMILESCO[Si](CCCCNC(=O)OC(c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(OC)OC
InChIInChI=1S/C32H40F18N2O7Si/c1-18(2)23(59-24(53)51-14-6-7-15-60(56-3,57-4)58-5)21-16-19(10-8-12-25(33,34)27(37,38)29(41,42)31(45,46)47)20(17-22(21)52(54)55)11-9-13-26(35,36)28(39,40)30(43,44)32(48,49)50/h16-18,23H,6-15H2,1-5H3,(H,51,53)
InChIKeyPUEWZGNSKLHKCT-UHFFFAOYSA-N
XLogP11.26
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.73
LogP ≤ 511.26
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate
CID 132548969
1-(2,4,5-trimethylphenyl)ethyl N-[[1-(4,5-dimethyl-2-nitrophenyl)ethoxycarbonylamino]methyl]carbamate
CID 18739839
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate
CID 18739844
1-(2-nitrophenyl)ethyl N-(3-triethoxysilylpropyl)carbamate
CID 85883136
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane
CID 91492158
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate
CID 139722230
1-(2-nitrophenyl)ethyl N-[3-[diethoxy(methyl)silyl]propyl]carbamate
CID 139973961
1-(2-nitrophenyl)ethyl N-[3-[ethoxy(dimethyl)silyl]propyl]carbamate
CID 139973962
1-(2-nitrophenyl)ethyl N-(11-triethoxysilylundecyl)carbamate
CID 139973963
1-(2-nitrophenyl)ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 139973966
1-(4-methyl-2-nitrophenyl)ethyl N-octadecylcarbamate
CID 152227353
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-[[methoxy-di(propan-2-yl)silyl]methyl]carbamate;methoxy-methyl-di(propan-2-yl)silane
CID 161621090

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate?
The IUPAC name of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate (CID 132548968) is [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate.
What is the SMILES notation for [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate?
The canonical SMILES for [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate is CO[Si](CCCCNC(=O)OC(c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(OC)OC.
What is the InChIKey of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate?
The InChIKey is PUEWZGNSKLHKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F18N2O7Si/c1-18(2)23(59-24(53)51-14-6-7-15-60(56-3,57-4)58-5)21-16-19(10-8-12-25(33,34)27(37,38)29(41,42)31(45,46)47)20(17-22(21)52(54)55)11-9-13-26(35,36)28(39,40)30(43,44)32(48,49)50/h16-18,23H,6-15H2,1-5H3,(H,51,53).
What are the key properties of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate?
[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate has a molecular weight of 934.73 g/mol, XLogP of 11.26, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(4-trimethoxysilylbutyl)carbamate is sourced from PubChem (CID 132548968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).