CID 156725385

C17H23AlBrClO2 — CID 156725385

IUPAC—
SMILESCC(C)CCC(C)C[Al].OCc1coc2c(Br)cc(Cl)cc12
InChIInChI=1S/C9H6BrClO2.C8H17.Al/c10-8-2-6(11)1-7-5(3-12)4-13-9(7)8;1-7(2)5-6-8(3)4;/h1-2,4,12H,3H2;7-8H,1,5-6H2,2-4H3;
InChIKeyMQHUOKAWIWMFLQ-UHFFFAOYSA-N
MW401.71 g/mol
LogP5.99
Rot. Bonds5

About CID 156725385

CID 156725385 (PubChem CID 156725385) has the molecular formula C17H23AlBrClO2 and a molecular weight of 401.71 g/mol.

Molecular Properties

Compound NameCID 156725385
PubChem CID156725385
Molecular FormulaC17H23AlBrClO2
Molecular Weight401.71 g/mol
Exact Mass400.04
IUPAC Name—
SMILESCC(C)CCC(C)C[Al].OCc1coc2c(Br)cc(Cl)cc12
InChIInChI=1S/C9H6BrClO2.C8H17.Al/c10-8-2-6(11)1-7-5(3-12)4-13-9(7)8;1-7(2)5-6-8(3)4;/h1-2,4,12H,3H2;7-8H,1,5-6H2,2-4H3;
InChIKeyMQHUOKAWIWMFLQ-UHFFFAOYSA-N
XLogP5.99
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze CID 156725385 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

7-Bromo-5-chloro-1-benzofuran
CID 22144720
7-Bromo-5-chloro-1-benzofuran-3-carboxylic acid
CID 65670659
Ethyl 7-bromo-5-chloro-4-fluoro-1-benzofuran-3-carboxylate
CID 108128798
7-Bromo-5-chloro-4-fluoro-1-benzofuran-3-carboxylic acid
CID 108128799
7-Bromo-5-chloro-4-fluoro-3-methyl-1-benzofuran
CID 108129773
7-Bromo-5-chloro-3-(trifluoromethyl)benzofuran
CID 166609387
(7-Bromobenzofuran-3-YL)methanol
CID 21694203
Ethyl 7-Bromo-5-chlorobenzofuran-3-carboxylate
CID 65670660
7-Bromo-5-chloro-2,3-dimethyl-1-benzofuran
CID 70099763
1-(5-Chloro-1-benzofuran-3-yl)ethanol
CID 90300079
(5-Chloro-7-methyl-1-benzofuran-3-yl)methanol
CID 90300161
7-Bromo-5-chloro-3-methyl-1-benzofuran-2-carbaldehyde
CID 137938922

Frequently Asked Questions

What is the IUPAC name of CID 156725385?
The IUPAC name of CID 156725385 (CID 156725385) is not available.
What is the SMILES notation for CID 156725385?
The canonical SMILES for CID 156725385 is CC(C)CCC(C)C[Al].OCc1coc2c(Br)cc(Cl)cc12.
What is the InChIKey of CID 156725385?
The InChIKey is MQHUOKAWIWMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2.C8H17.Al/c10-8-2-6(11)1-7-5(3-12)4-13-9(7)8;1-7(2)5-6-8(3)4;/h1-2,4,12H,3H2;7-8H,1,5-6H2,2-4H3;.
What are the key properties of CID 156725385?
CID 156725385 has a molecular weight of 401.71 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156725385 is sourced from PubChem (CID 156725385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).