diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate

C14H16Cl2O5 — CID 62393511

IUPACdiethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2O5/c1-3-20-13(18)11(14(19)21-4-2)12(17)10-8(15)6-5-7-9(10)16/h5-7,11-12,17H,3-4H2,1-2H3
InChIKeyNSOCXCXZTKXUDB-UHFFFAOYSA-N
MW335.18 g/mol
LogP2.77
Rot. Bonds6

About diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate

diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate (PubChem CID 62393511) has the molecular formula C14H16Cl2O5 and a molecular weight of 335.18 g/mol. Its IUPAC name is diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
PubChem CID62393511
Molecular FormulaC14H16Cl2O5
Molecular Weight335.18 g/mol
Exact Mass334.04
IUPAC Namediethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2O5/c1-3-20-13(18)11(14(19)21-4-2)12(17)10-8(15)6-5-7-9(10)16/h5-7,11-12,17H,3-4H2,1-2H3
InChIKeyNSOCXCXZTKXUDB-UHFFFAOYSA-N
XLogP2.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
CID 83043683
ethyl 2-[3-chloro-2-(difluoromethyl)phenyl]-2-hydroxyacetate
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ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
CID 124926176
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-amino-3-(3-chloro-2-fluorophenyl)-3-hydroxypropanoate
CID 114488235
(2,6-dichlorophenyl)-ethoxymethanol
CID 22954642
ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
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CID 64717393

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate?
The IUPAC name of diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate (CID 62393511) is diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate?
The InChIKey is NSOCXCXZTKXUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O5/c1-3-20-13(18)11(14(19)21-4-2)12(17)10-8(15)6-5-7-9(10)16/h5-7,11-12,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate?
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate has a molecular weight of 335.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate is sourced from PubChem (CID 62393511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).