CID 88648552

C22H25ClO6Si — CID 88648552

IUPAC—
SMILESCCOC=CC(=O)O.CCOC=CC(=O)O.Clc1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C12H9ClSi.2C5H8O3/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2*1-2-8-4-3-5(6)7/h1-9H;2*3-4H,2H2,1H3,(H,6,7)
InChIKeyNAXJPSUPOVOXTP-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.24
Rot. Bonds8

About CID 88648552

CID 88648552 (PubChem CID 88648552) has the molecular formula C22H25ClO6Si and a molecular weight of 448.98 g/mol.

Molecular Properties

Compound NameCID 88648552
PubChem CID88648552
Molecular FormulaC22H25ClO6Si
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC Name—
SMILESCCOC=CC(=O)O.CCOC=CC(=O)O.Clc1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C12H9ClSi.2C5H8O3/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2*1-2-8-4-3-5(6)7/h1-9H;2*3-4H,2H2,1H3,(H,6,7)
InChIKeyNAXJPSUPOVOXTP-UHFFFAOYSA-N
XLogP3.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 88648552 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

ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
(E)-3-ethoxy-N-methyl-N-phenylprop-2-enamide
CID 155272474
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
1-(2,6-dichloro-3-fluorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951333
3-(2-phenylsulfanylethoxy)prop-2-enoic acid
CID 54131927
2-ethoxyethenyl(diphenyl)silane
CID 154125643
acetic acid;ethyl formate;toluene
CID 160542661
3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
CID 76951491
(3-methoxyphenyl) 3-ethoxyprop-2-enoate
CID 131843622
(E)-3-ethoxy-N-phenylprop-2-enethioamide
CID 84820403
chlorobenzene;ethyl 2-hydroxyacetate
CID 174326812
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497

Frequently Asked Questions

What is the IUPAC name of CID 88648552?
The IUPAC name of CID 88648552 (CID 88648552) is not available.
What is the SMILES notation for CID 88648552?
The canonical SMILES for CID 88648552 is CCOC=CC(=O)O.CCOC=CC(=O)O.Clc1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 88648552?
The InChIKey is NAXJPSUPOVOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClSi.2C5H8O3/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2*1-2-8-4-3-5(6)7/h1-9H;2*3-4H,2H2,1H3,(H,6,7).
What are the key properties of CID 88648552?
CID 88648552 has a molecular weight of 448.98 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88648552 is sourced from PubChem (CID 88648552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).