4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate

C19H20O5 — CID 55308189

IUPAC4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCc1cccc(OCCOC(=O)c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H20O5/c1-3-14-5-4-6-17(13-14)23-11-12-24-19(21)16-9-7-15(8-10-16)18(20)22-2/h4-10,13H,3,11-12H2,1-2H3
InChIKeyZMBGGAAGEARDMW-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.27
Rot. Bonds7

About 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 55308189) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID55308189
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCc1cccc(OCCOC(=O)c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H20O5/c1-3-14-5-4-6-17(13-14)23-11-12-24-19(21)16-9-7-15(8-10-16)18(20)22-2/h4-10,13H,3,11-12H2,1-2H3
InChIKeyZMBGGAAGEARDMW-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylphenoxy)ethyl 4-[(carbamoylamino)methyl]benzoate
CID 55338836
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
4-(3-ethylphenoxy)butanamide
CID 82040637
ethyl 4-[2-(3-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112971975
3-(3-ethylphenoxy)propanehydrazide
CID 63575003
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
methyl 4-[2-[3-[(2-phenylhydrazinyl)methyl]phenoxy]ethoxy]benzoate
CID 169386933
methyl 4-(2-propanoyloxyethoxy)benzoate
CID 59386419
2-(3-ethylphenoxy)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 55314701
2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 55310389
2-(3-ethylphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 55303914

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 55308189) is 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate is CCc1cccc(OCCOC(=O)c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is ZMBGGAAGEARDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-14-5-4-6-17(13-14)23-11-12-24-19(21)16-9-7-15(8-10-16)18(20)22-2/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 55308189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).