ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate

C11H12Cl2O4 — CID 88734278

IUPACethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C11H12Cl2O4/c1-3-17-11(15)9(13)6-4-7(12)10(14)8(5-6)16-2/h4-5,9,14H,3H2,1-2H3
InChIKeyIMVBBNWZUDEZIF-UHFFFAOYSA-N
MW279.12 g/mol
LogP2.90
Rot. Bonds4

About ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate

ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate (PubChem CID 88734278) has the molecular formula C11H12Cl2O4 and a molecular weight of 279.12 g/mol. Its IUPAC name is ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate
PubChem CID88734278
Molecular FormulaC11H12Cl2O4
Molecular Weight279.12 g/mol
Exact Mass278.01
IUPAC Nameethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate
SMILESCCOC(=O)C(Cl)c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C11H12Cl2O4/c1-3-17-11(15)9(13)6-4-7(12)10(14)8(5-6)16-2/h4-5,9,14H,3H2,1-2H3
InChIKeyIMVBBNWZUDEZIF-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(1-hydroxybutyl)-6-methoxyphenol
CID 83950515
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
diethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057450
3-chloro-4-hydroxy-5-methoxybenzohydrazide
CID 67488577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate (CID 88734278) is ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate is CCOC(=O)C(Cl)c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate?
The InChIKey is IMVBBNWZUDEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O4/c1-3-17-11(15)9(13)6-4-7(12)10(14)8(5-6)16-2/h4-5,9,14H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate?
ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate has a molecular weight of 279.12 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate is sourced from PubChem (CID 88734278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).