4-butoxy-3,5-dichlorobenzoyl chloride

C11H11Cl3O2 — CID 87280604

IUPAC4-butoxy-3,5-dichlorobenzoyl chloride
SMILESCCCCOc1c(Cl)cc(C(=O)Cl)cc1Cl
InChIInChI=1S/C11H11Cl3O2/c1-2-3-4-16-10-8(12)5-7(11(14)15)6-9(10)13/h5-6H,2-4H2,1H3
InChIKeyVNUMCPAHINFBDN-UHFFFAOYSA-N
MW281.57 g/mol
LogP4.55
Rot. Bonds5

About 4-butoxy-3,5-dichlorobenzoyl chloride

4-butoxy-3,5-dichlorobenzoyl chloride (PubChem CID 87280604) has the molecular formula C11H11Cl3O2 and a molecular weight of 281.57 g/mol. Its IUPAC name is 4-butoxy-3,5-dichlorobenzoyl chloride.

Molecular Properties

Compound Name4-butoxy-3,5-dichlorobenzoyl chloride
PubChem CID87280604
Molecular FormulaC11H11Cl3O2
Molecular Weight281.57 g/mol
Exact Mass279.98
IUPAC Name4-butoxy-3,5-dichlorobenzoyl chloride
SMILESCCCCOc1c(Cl)cc(C(=O)Cl)cc1Cl
InChIInChI=1S/C11H11Cl3O2/c1-2-3-4-16-10-8(12)5-7(11(14)15)6-9(10)13/h5-6H,2-4H2,1H3
InChIKeyVNUMCPAHINFBDN-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butoxy-3,5-dichlorobenzoyl chloride 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

3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669
4-butoxy-3,5-dichlorophenol
CID 91234331
S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate
CID 18848365
2-butoxy-6-chloropyridine-4-carbonyl chloride
CID 21275763
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
3-butoxy-5-methoxybenzoyl chloride
CID 88582217
(Z)-2-amino-2-(3,5-dichloro-4-pentoxyphenyl)ethenethiol
CID 88904671
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
CID 71127936
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
cyclopropyl-(3,5-dichloro-4-propoxyphenyl)methanone
CID 82550728

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3,5-dichlorobenzoyl chloride?
The IUPAC name of 4-butoxy-3,5-dichlorobenzoyl chloride (CID 87280604) is 4-butoxy-3,5-dichlorobenzoyl chloride.
What is the SMILES notation for 4-butoxy-3,5-dichlorobenzoyl chloride?
The canonical SMILES for 4-butoxy-3,5-dichlorobenzoyl chloride is CCCCOc1c(Cl)cc(C(=O)Cl)cc1Cl.
What is the InChIKey of 4-butoxy-3,5-dichlorobenzoyl chloride?
The InChIKey is VNUMCPAHINFBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O2/c1-2-3-4-16-10-8(12)5-7(11(14)15)6-9(10)13/h5-6H,2-4H2,1H3.
What are the key properties of 4-butoxy-3,5-dichlorobenzoyl chloride?
4-butoxy-3,5-dichlorobenzoyl chloride has a molecular weight of 281.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3,5-dichlorobenzoyl chloride is sourced from PubChem (CID 87280604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).