[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate

C32H43NO7Si2 — CID 59271004

IUPAC[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
SMILESCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C32H43NO7Si2/c1-8-9-10-11-24(2)38-31-21-16-27(22-30(31)33(35)36)25-12-19-29(20-13-25)39-32(34)26-14-17-28(18-15-26)37-23-42(6,7)40-41(3,4)5/h12-22,24H,8-11,23H2,1-7H3
InChIKeyBDZURWQAQOTBAZ-UHFFFAOYSA-N
MW609.87 g/mol
LogP8.80
Rot. Bonds15

About [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate

[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate (PubChem CID 59271004) has the molecular formula C32H43NO7Si2 and a molecular weight of 609.87 g/mol. Its IUPAC name is [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate.

Molecular Properties

Compound Name[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
PubChem CID59271004
Molecular FormulaC32H43NO7Si2
Molecular Weight609.87 g/mol
Exact Mass609.26
IUPAC Name[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
SMILESCCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC[Si](C)(C)O[Si](C)(C)C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C32H43NO7Si2/c1-8-9-10-11-24(2)38-31-21-16-27(22-30(31)33(35)36)25-12-19-29(20-13-25)39-32(34)26-14-17-28(18-15-26)37-23-42(6,7)40-41(3,4)5/h12-22,24H,8-11,23H2,1-7H3
InChIKeyBDZURWQAQOTBAZ-UHFFFAOYSA-N
XLogP8.80
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.87
LogP ≤ 58.80
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]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-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate?
The IUPAC name of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate (CID 59271004) is [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate.
What is the SMILES notation for [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate?
The canonical SMILES for [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate is CCCCCC(C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC[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-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate?
The InChIKey is BDZURWQAQOTBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO7Si2/c1-8-9-10-11-24(2)38-31-21-16-27(22-30(31)33(35)36)25-12-19-29(20-13-25)39-32(34)26-14-17-28(18-15-26)37-23-42(6,7)40-41(3,4)5/h12-22,24H,8-11,23H2,1-7H3.
What are the key properties of [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate?
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate has a molecular weight of 609.87 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate is sourced from PubChem (CID 59271004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).