triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate

C21H24O7 — CID 15812358

IUPACtriethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
SMILESCCOC(=O)c1oc(CCc2ccccc2)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C21H24O7/c1-4-25-19(22)16-15(13-12-14-10-8-7-9-11-14)28-18(21(24)27-6-3)17(16)20(23)26-5-2/h7-11H,4-6,12-13H2,1-3H3
InChIKeyMQDIAFUVWIOLEA-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.59
Rot. Bonds9

About triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate

triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate (PubChem CID 15812358) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
PubChem CID15812358
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Nametriethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
SMILESCCOC(=O)c1oc(CCc2ccccc2)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C21H24O7/c1-4-25-19(22)16-15(13-12-14-10-8-7-9-11-14)28-18(21(24)27-6-3)17(16)20(23)26-5-2/h7-11H,4-6,12-13H2,1-3H3
InChIKeyMQDIAFUVWIOLEA-UHFFFAOYSA-N
XLogP3.59
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
ethyl 4-phenyl-5-(2-phenylethyl)-1,3-oxazole-2-carboxylate
CID 143259904
ethyl 4-acetyl-5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 11033486
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
diethyl 3-(3-phenylpropyl)furan-2,5-dicarboxylate
CID 141345102
ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
CID 11129045
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
ethyl 5-bromo-3-(3-phenylpropyl)furan-2-carboxylate
CID 141345098
ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate
CID 13009940
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174

Frequently Asked Questions

What is the IUPAC name of triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate?
The IUPAC name of triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate (CID 15812358) is triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate.
What is the SMILES notation for triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate?
The canonical SMILES for triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate is CCOC(=O)c1oc(CCc2ccccc2)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate?
The InChIKey is MQDIAFUVWIOLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-4-25-19(22)16-15(13-12-14-10-8-7-9-11-14)28-18(21(24)27-6-3)17(16)20(23)26-5-2/h7-11H,4-6,12-13H2,1-3H3.
What are the key properties of triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate?
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate is sourced from PubChem (CID 15812358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).