(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate

C13H14Cl2O4 — CID 12832602

IUPAC(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
SMILESCCOC(=O)CCCOC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2O4/c1-2-18-11(16)7-4-8-19-13(17)12-9(14)5-3-6-10(12)15/h3,5-6H,2,4,7-8H2,1H3
InChIKeyQXGPFCRHDCCAQG-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.49
Rot. Bonds6

About (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate

(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate (PubChem CID 12832602) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
PubChem CID12832602
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
SMILESCCOC(=O)CCCOC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2O4/c1-2-18-11(16)7-4-8-19-13(17)12-9(14)5-3-6-10(12)15/h3,5-6H,2,4,7-8H2,1H3
InChIKeyQXGPFCRHDCCAQG-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
propyl 2-chloro-6-fluorobenzoate
CID 43389524
3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
CID 115667316
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
4-oxopentyl 2-chlorobenzoate
CID 78846434

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate?
The IUPAC name of (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate (CID 12832602) is (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate.
What is the SMILES notation for (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate?
The canonical SMILES for (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate is CCOC(=O)CCCOC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate?
The InChIKey is QXGPFCRHDCCAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-2-18-11(16)7-4-8-19-13(17)12-9(14)5-3-6-10(12)15/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate?
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate has a molecular weight of 305.16 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate is sourced from PubChem (CID 12832602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).