2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid

C22H18O3Si — CID 90729792

IUPAC2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid
SMILESC[Si]1(C)c2ccccc2-c2c(C(=O)c3ccccc3C(=O)O)cccc21
InChIInChI=1S/C22H18O3Si/c1-26(2)18-12-6-5-10-16(18)20-17(11-7-13-19(20)26)21(23)14-8-3-4-9-15(14)22(24)25/h3-13H,1-2H3,(H,24,25)
InChIKeyRUBUCRJSOSNPRK-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.42
Rot. Bonds3

About 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid

2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid (PubChem CID 90729792) has the molecular formula C22H18O3Si and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid
PubChem CID90729792
Molecular FormulaC22H18O3Si
Molecular Weight358.47 g/mol
Exact Mass358.10
IUPAC Name2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid
SMILESC[Si]1(C)c2ccccc2-c2c(C(=O)c3ccccc3C(=O)O)cccc21
InChIInChI=1S/C22H18O3Si/c1-26(2)18-12-6-5-10-16(18)20-17(11-7-13-19(20)26)21(23)14-8-3-4-9-15(14)22(24)25/h3-13H,1-2H3,(H,24,25)
InChIKeyRUBUCRJSOSNPRK-UHFFFAOYSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5,5-dimethylbenzo[b][1]benzosilole
CID 168834764
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
benzene-1,2-diol;phthalic acid
CID 160861167
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
2-(3-formyl-2-phenylbenzoyl)benzoic acid
CID 54165069
anthracene-9,10-dione;phthalic acid
CID 158904853
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
CID 174469049
CID 174469049
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid?
The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid (CID 90729792) is 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid is C[Si]1(C)c2ccccc2-c2c(C(=O)c3ccccc3C(=O)O)cccc21.
What is the InChIKey of 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid?
The InChIKey is RUBUCRJSOSNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3Si/c1-26(2)18-12-6-5-10-16(18)20-17(11-7-13-19(20)26)21(23)14-8-3-4-9-15(14)22(24)25/h3-13H,1-2H3,(H,24,25).
What are the key properties of 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid?
2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid has a molecular weight of 358.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylbenzo[b][1]benzosilole-1-carbonyl)benzoic acid is sourced from PubChem (CID 90729792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).