ethyl 4-(2-phenoxyethoxy)benzoate

C17H18O4 — CID 4778955

IUPACethyl 4-(2-phenoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-2-19-17(18)14-8-10-16(11-9-14)21-13-12-20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyNSVNYOWKEZZFMN-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.32
Rot. Bonds7

About ethyl 4-(2-phenoxyethoxy)benzoate

ethyl 4-(2-phenoxyethoxy)benzoate (PubChem CID 4778955) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-phenoxyethoxy)benzoate
PubChem CID4778955
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl 4-(2-phenoxyethoxy)benzoate
SMILESCCOC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C17H18O4/c1-2-19-17(18)14-8-10-16(11-9-14)21-13-12-20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyNSVNYOWKEZZFMN-UHFFFAOYSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenoxyethoxy)benzoate?
The IUPAC name of ethyl 4-(2-phenoxyethoxy)benzoate (CID 4778955) is ethyl 4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for ethyl 4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for ethyl 4-(2-phenoxyethoxy)benzoate is CCOC(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(2-phenoxyethoxy)benzoate?
The InChIKey is NSVNYOWKEZZFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-19-17(18)14-8-10-16(11-9-14)21-13-12-20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 4-(2-phenoxyethoxy)benzoate?
ethyl 4-(2-phenoxyethoxy)benzoate has a molecular weight of 286.33 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 4778955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).