[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate

C39H59NO8Si3 — CID 101024286

IUPAC[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
SMILESCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C39H59NO8Si3/c1-10-11-14-17-31(2)45-38-27-22-34(30-37(38)40(42)43)32-18-25-36(26-19-32)46-39(41)33-20-23-35(24-21-33)44-28-15-12-13-16-29-50(6,7)48-51(8,9)47-49(3,4)5/h18-27,30-31H,10-17,28-29H2,1-9H3
InChIKeyLOMHGIHFQLRTLB-UHFFFAOYSA-N
MW754.16 g/mol
LogP11.54
Rot. Bonds22

About [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate

[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate (PubChem CID 101024286) has the molecular formula C39H59NO8Si3 and a molecular weight of 754.16 g/mol. Its IUPAC name is [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate.

Molecular Properties

Compound Name[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
PubChem CID101024286
Molecular FormulaC39H59NO8Si3
Molecular Weight754.16 g/mol
Exact Mass753.35
IUPAC Name[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
SMILESCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C39H59NO8Si3/c1-10-11-14-17-31(2)45-38-27-22-34(30-37(38)40(42)43)32-18-25-36(26-19-32)46-39(41)33-20-23-35(24-21-33)44-28-15-12-13-16-29-50(6,7)48-51(8,9)47-49(3,4)5/h18-27,30-31H,10-17,28-29H2,1-9H3
InChIKeyLOMHGIHFQLRTLB-UHFFFAOYSA-N
XLogP11.54
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.16
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate 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

[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
CID 59271004
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-[4-[4-[[[4-[4-[4-[4-[(2R)-1-butoxy-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl]phenoxy]butyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butoxy]phenyl]benzoate
CID 101381966
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate?
The IUPAC name of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate (CID 101024286) is [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate.
What is the SMILES notation for [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate?
The canonical SMILES for [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate is CCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate?
The InChIKey is LOMHGIHFQLRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59NO8Si3/c1-10-11-14-17-31(2)45-38-27-22-34(30-37(38)40(42)43)32-18-25-36(26-19-32)46-39(41)33-20-23-35(24-21-33)44-28-15-12-13-16-29-50(6,7)48-51(8,9)47-49(3,4)5/h18-27,30-31H,10-17,28-29H2,1-9H3.
What are the key properties of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate?
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate has a molecular weight of 754.16 g/mol, XLogP of 11.54, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate is sourced from PubChem (CID 101024286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).