ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate

C20H22O4 — CID 853458

IUPACethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H22O4/c1-3-23-19(21)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(22)24-4-2/h7-14H,3-6H2,1-2H3
InChIKeyBUGQXHPFTVMLSP-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.83
Rot. Bonds7

About ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate

ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate (PubChem CID 853458) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate
PubChem CID853458
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Nameethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H22O4/c1-3-23-19(21)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(22)24-4-2/h7-14H,3-6H2,1-2H3
InChIKeyBUGQXHPFTVMLSP-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate (CID 853458) is ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate is CCOC(=O)c1ccc(CCc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate?
The InChIKey is BUGQXHPFTVMLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-23-19(21)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(22)24-4-2/h7-14H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate?
ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate has a molecular weight of 326.39 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxycarbonylphenyl)ethyl]benzoate is sourced from PubChem (CID 853458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).