triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate

C17H21ClO6 — CID 102417450

IUPACtriethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OCC)c1ccccc1Cl
InChIInChI=1S/C17H21ClO6/c1-4-22-15(19)13(11-9-7-8-10-12(11)18)14(16(20)23-5-2)17(21)24-6-3/h7-10,13-14H,4-6H2,1-3H3
InChIKeyIXXRFAJLZOSSBB-UHFFFAOYSA-N
MW356.80 g/mol
LogP2.73
Rot. Bonds8

About triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate

triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate (PubChem CID 102417450) has the molecular formula C17H21ClO6 and a molecular weight of 356.80 g/mol. Its IUPAC name is triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
PubChem CID102417450
Molecular FormulaC17H21ClO6
Molecular Weight356.80 g/mol
Exact Mass356.10
IUPAC Nametriethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(C(=O)OCC)c1ccccc1Cl
InChIInChI=1S/C17H21ClO6/c1-4-22-15(19)13(11-9-7-8-10-12(11)18)14(16(20)23-5-2)17(21)24-6-3/h7-10,13-14H,4-6H2,1-3H3
InChIKeyIXXRFAJLZOSSBB-UHFFFAOYSA-N
XLogP2.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
CID 42643700
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl 2-(2-chlorophenyl)-2-phenoxyacetate
CID 117065643
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
CID 22437394
triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
CID 11696471

Frequently Asked Questions

What is the IUPAC name of triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate (CID 102417450) is triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)c1ccccc1Cl.
What is the InChIKey of triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate?
The InChIKey is IXXRFAJLZOSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO6/c1-4-22-15(19)13(11-9-7-8-10-12(11)18)14(16(20)23-5-2)17(21)24-6-3/h7-10,13-14H,4-6H2,1-3H3.
What are the key properties of triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate?
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate has a molecular weight of 356.80 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 102417450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).