tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate

C13H14Cl2O4 — CID 18353685

IUPACtert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C13H14Cl2O4/c1-13(2,3)19-11(17)7-18-12-8(6-16)4-9(14)5-10(12)15/h4-6H,7H2,1-3H3
InChIKeyADCOAPVPYJOIQY-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate

tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate (PubChem CID 18353685) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
PubChem CID18353685
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Nametert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C13H14Cl2O4/c1-13(2,3)19-11(17)7-18-12-8(6-16)4-9(14)5-10(12)15/h4-6H,7H2,1-3H3
InChIKeyADCOAPVPYJOIQY-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355476
tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate
CID 141015684
3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 43516008
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
CID 129323176
2-(2,4-dichloro-6-formylphenoxy)-N-(2,6-diethylphenyl)acetamide
CID 28913352
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
3-(2,4-dichloro-6-formylphenoxy)-N-propan-2-ylpropanamide
CID 55098579
3,5-dichloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
CID 43516003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate?
The IUPAC name of tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate (CID 18353685) is tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate is CC(C)(C)OC(=O)COc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate?
The InChIKey is ADCOAPVPYJOIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-13(2,3)19-11(17)7-18-12-8(6-16)4-9(14)5-10(12)15/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate?
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate has a molecular weight of 305.16 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate is sourced from PubChem (CID 18353685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).