methyl 2-tert-butyl-4,5-dichlorobenzoate

C12H14Cl2O2 — CID 59441386

IUPACmethyl 2-tert-butyl-4,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C12H14Cl2O2/c1-12(2,3)8-6-10(14)9(13)5-7(8)11(15)16-4/h5-6H,1-4H3
InChIKeyFQRYCGCYAIJKDW-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.08
Rot. Bonds1

About methyl 2-tert-butyl-4,5-dichlorobenzoate

methyl 2-tert-butyl-4,5-dichlorobenzoate (PubChem CID 59441386) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is methyl 2-tert-butyl-4,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-4,5-dichlorobenzoate
PubChem CID59441386
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Namemethyl 2-tert-butyl-4,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C12H14Cl2O2/c1-12(2,3)8-6-10(14)9(13)5-7(8)11(15)16-4/h5-6H,1-4H3
InChIKeyFQRYCGCYAIJKDW-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 2-tert-butyl-5-nitrosobenzoate
CID 163539402
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
CID 15908511
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-4,5-dichlorobenzoate?
The IUPAC name of methyl 2-tert-butyl-4,5-dichlorobenzoate (CID 59441386) is methyl 2-tert-butyl-4,5-dichlorobenzoate.
What is the SMILES notation for methyl 2-tert-butyl-4,5-dichlorobenzoate?
The canonical SMILES for methyl 2-tert-butyl-4,5-dichlorobenzoate is COC(=O)c1cc(Cl)c(Cl)cc1C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-4,5-dichlorobenzoate?
The InChIKey is FQRYCGCYAIJKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-12(2,3)8-6-10(14)9(13)5-7(8)11(15)16-4/h5-6H,1-4H3.
What are the key properties of methyl 2-tert-butyl-4,5-dichlorobenzoate?
methyl 2-tert-butyl-4,5-dichlorobenzoate has a molecular weight of 261.15 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-4,5-dichlorobenzoate is sourced from PubChem (CID 59441386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).