CID 69480300

C21H23NO4Si2 — CID 69480300

IUPAC—
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)c([Si]O[Si]C)c1
InChIInChI=1S/C21H23NO4Si2/c1-3-4-5-6-13-24-18-11-12-19(20(14-18)28-26-27-2)21(23)25-17-9-7-16(15-22)8-10-17/h7-12,14H,3-6,13H2,1-2H3
InChIKeyMKPGLUPYBMAJTF-UHFFFAOYSA-N
MW409.59 g/mol
LogP3.66
Rot. Bonds11

About CID 69480300

CID 69480300 (PubChem CID 69480300) has the molecular formula C21H23NO4Si2 and a molecular weight of 409.59 g/mol.

Molecular Properties

Compound NameCID 69480300
PubChem CID69480300
Molecular FormulaC21H23NO4Si2
Molecular Weight409.59 g/mol
Exact Mass409.12
IUPAC Name—
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)c([Si]O[Si]C)c1
InChIInChI=1S/C21H23NO4Si2/c1-3-4-5-6-13-24-18-11-12-19(20(14-18)28-26-27-2)21(23)25-17-9-7-16(15-22)8-10-17/h7-12,14H,3-6,13H2,1-2H3
InChIKeyMKPGLUPYBMAJTF-UHFFFAOYSA-N
XLogP3.66
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
4-decoxybenzonitrile
CID 19021371
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192
(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
CID 4733426
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905

Frequently Asked Questions

What is the IUPAC name of CID 69480300?
The IUPAC name of CID 69480300 (CID 69480300) is not available.
What is the SMILES notation for CID 69480300?
The canonical SMILES for CID 69480300 is CCCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)c([Si]O[Si]C)c1.
What is the InChIKey of CID 69480300?
The InChIKey is MKPGLUPYBMAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4Si2/c1-3-4-5-6-13-24-18-11-12-19(20(14-18)28-26-27-2)21(23)25-17-9-7-16(15-22)8-10-17/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of CID 69480300?
CID 69480300 has a molecular weight of 409.59 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69480300 is sourced from PubChem (CID 69480300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).