3,4-dichlorobutyl 4-methoxybenzoate

C12H14Cl2O3 — CID 164744091

IUPAC3,4-dichlorobutyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCC(Cl)CCl)cc1
InChIInChI=1S/C12H14Cl2O3/c1-16-11-4-2-9(3-5-11)12(15)17-7-6-10(14)8-13/h2-5,10H,6-8H2,1H3
InChIKeyAWFQQQRSMKFQHK-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.09
Rot. Bonds6

About 3,4-dichlorobutyl 4-methoxybenzoate

3,4-dichlorobutyl 4-methoxybenzoate (PubChem CID 164744091) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 3,4-dichlorobutyl 4-methoxybenzoate.

Molecular Properties

Compound Name3,4-dichlorobutyl 4-methoxybenzoate
PubChem CID164744091
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name3,4-dichlorobutyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCC(Cl)CCl)cc1
InChIInChI=1S/C12H14Cl2O3/c1-16-11-4-2-9(3-5-11)12(15)17-7-6-10(14)8-13/h2-5,10H,6-8H2,1H3
InChIKeyAWFQQQRSMKFQHK-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
CID 102488196
hex-3-ynyl 4-methoxybenzoate
CID 122365830
2-(3-methylbutylamino)ethyl 4-methoxybenzoate
CID 82532040
icosyl 4-methoxybenzoate
CID 71438594
5-bromopentyl 4-methoxybenzoate
CID 164687331
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
[(1R)-2-chloro-1-(2-chloroethoxy)ethyl] 4-methoxybenzoate
CID 125478262
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475

Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorobutyl 4-methoxybenzoate?
The IUPAC name of 3,4-dichlorobutyl 4-methoxybenzoate (CID 164744091) is 3,4-dichlorobutyl 4-methoxybenzoate.
What is the SMILES notation for 3,4-dichlorobutyl 4-methoxybenzoate?
The canonical SMILES for 3,4-dichlorobutyl 4-methoxybenzoate is COc1ccc(C(=O)OCCC(Cl)CCl)cc1.
What is the InChIKey of 3,4-dichlorobutyl 4-methoxybenzoate?
The InChIKey is AWFQQQRSMKFQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-16-11-4-2-9(3-5-11)12(15)17-7-6-10(14)8-13/h2-5,10H,6-8H2,1H3.
What are the key properties of 3,4-dichlorobutyl 4-methoxybenzoate?
3,4-dichlorobutyl 4-methoxybenzoate has a molecular weight of 277.15 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobutyl 4-methoxybenzoate is sourced from PubChem (CID 164744091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).