CID 70287777

C21H25Cl2NO4Si — CID 70287777

IUPAC—
SMILESC1CC[Si]OC1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C17H17Cl2NO3.C4H8OSi/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-4-6-5-3-1/h4-9,20H,3,10H2,1-2H3;1-4H2
InChIKeyXYSCCPFDAYAIQP-UHFFFAOYSA-N
MW454.43 g/mol
LogP6.03
Rot. Bonds6

About CID 70287777

CID 70287777 (PubChem CID 70287777) has the molecular formula C21H25Cl2NO4Si and a molecular weight of 454.43 g/mol.

Molecular Properties

Compound NameCID 70287777
PubChem CID70287777
Molecular FormulaC21H25Cl2NO4Si
Molecular Weight454.43 g/mol
Exact Mass453.09
IUPAC Name—
SMILESC1CC[Si]OC1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C17H17Cl2NO3.C4H8OSi/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-4-6-5-3-1/h4-9,20H,3,10H2,1-2H3;1-4H2
InChIKeyXYSCCPFDAYAIQP-UHFFFAOYSA-N
XLogP6.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 70287777?
The IUPAC name of CID 70287777 (CID 70287777) is not available.
What is the SMILES notation for CID 70287777?
The canonical SMILES for CID 70287777 is C1CC[Si]OC1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of CID 70287777?
The InChIKey is XYSCCPFDAYAIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.C4H8OSi/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-4-6-5-3-1/h4-9,20H,3,10H2,1-2H3;1-4H2.
What are the key properties of CID 70287777?
CID 70287777 has a molecular weight of 454.43 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70287777 is sourced from PubChem (CID 70287777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).