CID 67789786

C21H29ClNO3Si — CID 67789786

IUPAC—
SMILESC[Si](C)O[C@](C)([C@H]1C(=O)N[C@@H]1[C@H]1CCc2ccc(Cl)cc2C1=O)C(C)(C)C
InChIInChI=1S/C21H29ClNO3Si/c1-20(2,3)21(4,26-27(5)6)16-17(23-19(16)25)14-10-8-12-7-9-13(22)11-15(12)18(14)24/h7,9,11,14,16-17H,8,10H2,1-6H3,(H,23,25)/t14-,16-,17-,21-/m1/s1
InChIKeyZASFXFMSKRANMY-VGKBRBPRSA-N
MW407.01 g/mol
LogP4.27
Rot. Bonds4

About CID 67789786

CID 67789786 (PubChem CID 67789786) has the molecular formula C21H29ClNO3Si and a molecular weight of 407.01 g/mol.

Molecular Properties

Compound NameCID 67789786
PubChem CID67789786
Molecular FormulaC21H29ClNO3Si
Molecular Weight407.01 g/mol
Exact Mass406.16
IUPAC Name—
SMILESC[Si](C)O[C@](C)([C@H]1C(=O)N[C@@H]1[C@H]1CCc2ccc(Cl)cc2C1=O)C(C)(C)C
InChIInChI=1S/C21H29ClNO3Si/c1-20(2,3)21(4,26-27(5)6)16-17(23-19(16)25)14-10-8-12-7-9-13(22)11-15(12)18(14)24/h7,9,11,14,16-17H,8,10H2,1-6H3,(H,23,25)/t14-,16-,17-,21-/m1/s1
InChIKeyZASFXFMSKRANMY-VGKBRBPRSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67789786?
The IUPAC name of CID 67789786 (CID 67789786) is not available.
What is the SMILES notation for CID 67789786?
The canonical SMILES for CID 67789786 is C[Si](C)O[C@](C)([C@H]1C(=O)N[C@@H]1[C@H]1CCc2ccc(Cl)cc2C1=O)C(C)(C)C.
What is the InChIKey of CID 67789786?
The InChIKey is ZASFXFMSKRANMY-VGKBRBPRSA-N. The full InChI is InChI=1S/C21H29ClNO3Si/c1-20(2,3)21(4,26-27(5)6)16-17(23-19(16)25)14-10-8-12-7-9-13(22)11-15(12)18(14)24/h7,9,11,14,16-17H,8,10H2,1-6H3,(H,23,25)/t14-,16-,17-,21-/m1/s1.
What are the key properties of CID 67789786?
CID 67789786 has a molecular weight of 407.01 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67789786 is sourced from PubChem (CID 67789786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).