methyl 4-(2-phenoxyethoxy)benzoate

C16H16O4 — CID 2287870

IUPACmethyl 4-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C16H16O4/c1-18-16(17)13-7-9-15(10-8-13)20-12-11-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyDEOIIOVUIGWUNZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-(2-phenoxyethoxy)benzoate

methyl 4-(2-phenoxyethoxy)benzoate (PubChem CID 2287870) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-phenoxyethoxy)benzoate
PubChem CID2287870
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl 4-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C16H16O4/c1-18-16(17)13-7-9-15(10-8-13)20-12-11-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyDEOIIOVUIGWUNZ-UHFFFAOYSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(2-phenoxyethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenoxyethoxy)benzoate?
The IUPAC name of methyl 4-(2-phenoxyethoxy)benzoate (CID 2287870) is methyl 4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for methyl 4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for methyl 4-(2-phenoxyethoxy)benzoate is COC(=O)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-phenoxyethoxy)benzoate?
The InChIKey is DEOIIOVUIGWUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-18-16(17)13-7-9-15(10-8-13)20-12-11-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of methyl 4-(2-phenoxyethoxy)benzoate?
methyl 4-(2-phenoxyethoxy)benzoate has a molecular weight of 272.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 2287870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).