methyl 4-tert-butyl-3,5-dichlorobenzoate

C12H14Cl2O2 — CID 175520763

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

About methyl 4-tert-butyl-3,5-dichlorobenzoate

methyl 4-tert-butyl-3,5-dichlorobenzoate (PubChem CID 175520763) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is methyl 4-tert-butyl-3,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3,5-dichlorobenzoate
PubChem CID175520763
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Namemethyl 4-tert-butyl-3,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c1-12(2,3)10-8(13)5-7(6-9(10)14)11(15)16-4/h5-6H,1-4H3
InChIKeySUVSXPPQDJNJPE-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

methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 4-tert-butyl-3,5-diisocyanatobenzoate
CID 163706927
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
CID 134645550
methyl 7-chloro-2,3-dihydro-1H-isoindole-5-carboxylate
CID 130064567
methyl 3-chloro-5-fluoro-4-formylbenzoate
CID 170315279
methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
CID 171023317
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3,5-dichlorobenzoate?
The IUPAC name of methyl 4-tert-butyl-3,5-dichlorobenzoate (CID 175520763) is methyl 4-tert-butyl-3,5-dichlorobenzoate.
What is the SMILES notation for methyl 4-tert-butyl-3,5-dichlorobenzoate?
The canonical SMILES for methyl 4-tert-butyl-3,5-dichlorobenzoate is COC(=O)c1cc(Cl)c(C(C)(C)C)c(Cl)c1.
What is the InChIKey of methyl 4-tert-butyl-3,5-dichlorobenzoate?
The InChIKey is SUVSXPPQDJNJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-12(2,3)10-8(13)5-7(6-9(10)14)11(15)16-4/h5-6H,1-4H3.
What are the key properties of methyl 4-tert-butyl-3,5-dichlorobenzoate?
methyl 4-tert-butyl-3,5-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 4-tert-butyl-3,5-dichlorobenzoate is sourced from PubChem (CID 175520763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).