triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate

C19H23ClO8 — CID 141498975

IUPACtriethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(C(=O)OCC)C(C(=O)OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClO8/c1-4-26-14(21)11-19(25,18(24)28-6-3)15(17(23)27-5-2)16(22)12-7-9-13(20)10-8-12/h7-10,15,25H,4-6,11H2,1-3H3
InChIKeyFEUBVFOLRLIOAL-UHFFFAOYSA-N
MW414.84 g/mol
LogP1.95
Rot. Bonds10

About triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate

triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate (PubChem CID 141498975) has the molecular formula C19H23ClO8 and a molecular weight of 414.84 g/mol. Its IUPAC name is triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
PubChem CID141498975
Molecular FormulaC19H23ClO8
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Nametriethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(C(=O)OCC)C(C(=O)OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClO8/c1-4-26-14(21)11-19(25,18(24)28-6-3)15(17(23)27-5-2)16(22)12-7-9-13(20)10-8-12/h7-10,15,25H,4-6,11H2,1-3H3
InChIKeyFEUBVFOLRLIOAL-UHFFFAOYSA-N
XLogP1.95
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate (CID 141498975) is triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate is CCOC(=O)CC(O)(C(=O)OCC)C(C(=O)OCC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
The InChIKey is FEUBVFOLRLIOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO8/c1-4-26-14(21)11-19(25,18(24)28-6-3)15(17(23)27-5-2)16(22)12-7-9-13(20)10-8-12/h7-10,15,25H,4-6,11H2,1-3H3.
What are the key properties of triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate has a molecular weight of 414.84 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate is sourced from PubChem (CID 141498975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).