1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate

C30H46N2O4Si — CID 177352415

IUPAC1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H46N2O4Si/c1-7-9-11-13-21-31(22-14-12-10-8-2)30(33)36-24(3)28-23-26(17-20-29(28)32(34)35)25-15-18-27(19-16-25)37(4,5)6/h15-20,23-24H,7-14,21-22H2,1-6H3
InChIKeyKSUDMMSUURGJAV-UHFFFAOYSA-N
MW526.79 g/mol
LogP8.47
Rot. Bonds15

About 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate

1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate (PubChem CID 177352415) has the molecular formula C30H46N2O4Si and a molecular weight of 526.79 g/mol. Its IUPAC name is 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate.

Molecular Properties

Compound Name1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
PubChem CID177352415
Molecular FormulaC30H46N2O4Si
Molecular Weight526.79 g/mol
Exact Mass526.32
IUPAC Name1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H46N2O4Si/c1-7-9-11-13-21-31(22-14-12-10-8-2)30(33)36-24(3)28-23-26(17-20-29(28)32(34)35)25-15-18-27(19-16-25)37(4,5)6/h15-20,23-24H,7-14,21-22H2,1-6H3
InChIKeyKSUDMMSUURGJAV-UHFFFAOYSA-N
XLogP8.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate 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

1-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
CID 177352398
1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352412
1-[4-(4-methoxyphenyl)-6-nitro-1,3-benzodioxol-5-yl]ethyl N,N-dihexylcarbamate
CID 177352342
1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
CID 177352300
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
1-[5-(4-methylphenyl)-2-nitrophenyl]ethanol
CID 177352423
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate
CID 164677097
1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
CID 153300154
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate?
The IUPAC name of 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate (CID 177352415) is 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate.
What is the SMILES notation for 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate?
The canonical SMILES for 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate?
The InChIKey is KSUDMMSUURGJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4Si/c1-7-9-11-13-21-31(22-14-12-10-8-2)30(33)36-24(3)28-23-26(17-20-29(28)32(34)35)25-15-18-27(19-16-25)37(4,5)6/h15-20,23-24H,7-14,21-22H2,1-6H3.
What are the key properties of 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate?
1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate has a molecular weight of 526.79 g/mol, XLogP of 8.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate is sourced from PubChem (CID 177352415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).