tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate

C23H30O10 — CID 67721650

IUPACtetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
SMILESCCOC(=O)C(c1ccc(OCC(C)=O)cc1)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H30O10/c1-6-29-19(25)18(16-10-12-17(13-11-16)33-14-15(5)24)23(20(26)30-7-2,21(27)31-8-3)22(28)32-9-4/h10-13,18H,6-9,14H2,1-5H3
InChIKeyAYRDYZAHRLYQNP-UHFFFAOYSA-N
MW466.48 g/mol
LogP1.98
Rot. Bonds13

About tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate

tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate (PubChem CID 67721650) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
PubChem CID67721650
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Nametetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
SMILESCCOC(=O)C(c1ccc(OCC(C)=O)cc1)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H30O10/c1-6-29-19(25)18(16-10-12-17(13-11-16)33-14-15(5)24)23(20(26)30-7-2,21(27)31-8-3)22(28)32-9-4/h10-13,18H,6-9,14H2,1-5H3
InChIKeyAYRDYZAHRLYQNP-UHFFFAOYSA-N
XLogP1.98
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
CID 102075376
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
2-[4-(2-oxopropoxy)phenyl]propanedioic acid
CID 67574967
methyl (2R)-2-hydroxy-2-[4-(2-oxopropoxy)phenyl]acetate
CID 67575819
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890
methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
CID 174270633
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
1-(4-ethylphenoxy)propan-2-one
CID 21325379
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
ethyl 2-ethyl-2-hydroxy-3-(4-propoxyphenyl)butanoate
CID 79303862

Frequently Asked Questions

What is the IUPAC name of tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate?
The IUPAC name of tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate (CID 67721650) is tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate.
What is the SMILES notation for tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate?
The canonical SMILES for tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate is CCOC(=O)C(c1ccc(OCC(C)=O)cc1)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate?
The InChIKey is AYRDYZAHRLYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O10/c1-6-29-19(25)18(16-10-12-17(13-11-16)33-14-15(5)24)23(20(26)30-7-2,21(27)31-8-3)22(28)32-9-4/h10-13,18H,6-9,14H2,1-5H3.
What are the key properties of tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate?
tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate has a molecular weight of 466.48 g/mol, XLogP of 1.98, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate is sourced from PubChem (CID 67721650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).