ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate

C23H30O4 — CID 73334046

IUPACethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
SMILESCCCCCCCc1cc(-c2ccc(OCC(=O)OCC)cc2)ccc1O
InChIInChI=1S/C23H30O4/c1-3-5-6-7-8-9-20-16-19(12-15-22(20)24)18-10-13-21(14-11-18)27-17-23(25)26-4-2/h10-16,24H,3-9,17H2,1-2H3
InChIKeyXJCUJIJWLYFZIB-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.51
Rot. Bonds11

About ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate

ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate (PubChem CID 73334046) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
PubChem CID73334046
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Nameethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
SMILESCCCCCCCc1cc(-c2ccc(OCC(=O)OCC)cc2)ccc1O
InChIInChI=1S/C23H30O4/c1-3-5-6-7-8-9-20-16-19(12-15-22(20)24)18-10-13-21(14-11-18)27-17-23(25)26-4-2/h10-16,24H,3-9,17H2,1-2H3
InChIKeyXJCUJIJWLYFZIB-UHFFFAOYSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
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 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate (CID 73334046) is ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate is CCCCCCCc1cc(-c2ccc(OCC(=O)OCC)cc2)ccc1O.
What is the InChIKey of ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
The InChIKey is XJCUJIJWLYFZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-5-6-7-8-9-20-16-19(12-15-22(20)24)18-10-13-21(14-11-18)27-17-23(25)26-4-2/h10-16,24H,3-9,17H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate?
ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate has a molecular weight of 370.49 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate is sourced from PubChem (CID 73334046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).