carbonochloridoyl 2-phenylbutanoate

C11H11ClO3 — CID 88710388

IUPACcarbonochloridoyl 2-phenylbutanoate
SMILESCCC(C(=O)OC(=O)Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-2-9(10(13)15-11(12)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyIJURKPOVJILIGS-UHFFFAOYSA-N
MW226.66 g/mol
LogP3.08
Rot. Bonds3

About carbonochloridoyl 2-phenylbutanoate

carbonochloridoyl 2-phenylbutanoate (PubChem CID 88710388) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is carbonochloridoyl 2-phenylbutanoate.

Molecular Properties

Compound Namecarbonochloridoyl 2-phenylbutanoate
PubChem CID88710388
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namecarbonochloridoyl 2-phenylbutanoate
SMILESCCC(C(=O)OC(=O)Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-2-9(10(13)15-11(12)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyIJURKPOVJILIGS-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbonochloridoyl 2-phenylbutanoate 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

amino 2-phenylbutanoate
CID 21430295
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
ethenyl 2-phenylbutanoate
CID 10932238
(2R)-2-phenylbutanamide
CID 139147476
nitro 2-phenylbutanoate
CID 69413805
2-methylbutyl 2-phenylbutanoate
CID 129279414
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
(phenylcarbamoylamino) 2-phenylbutanoate
CID 87787632
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821

Frequently Asked Questions

What is the IUPAC name of carbonochloridoyl 2-phenylbutanoate?
The IUPAC name of carbonochloridoyl 2-phenylbutanoate (CID 88710388) is carbonochloridoyl 2-phenylbutanoate.
What is the SMILES notation for carbonochloridoyl 2-phenylbutanoate?
The canonical SMILES for carbonochloridoyl 2-phenylbutanoate is CCC(C(=O)OC(=O)Cl)c1ccccc1.
What is the InChIKey of carbonochloridoyl 2-phenylbutanoate?
The InChIKey is IJURKPOVJILIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-9(10(13)15-11(12)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of carbonochloridoyl 2-phenylbutanoate?
carbonochloridoyl 2-phenylbutanoate has a molecular weight of 226.66 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonochloridoyl 2-phenylbutanoate is sourced from PubChem (CID 88710388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).