[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate

C18H18O5 — CID 122492472

IUPAC[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCOC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O5/c1-13-3-7-17(8-4-13)23-18(20)21-12-11-15-5-9-16(10-6-15)22-14(2)19/h3-10H,11-12H2,1-2H3
InChIKeyWZDBCMROPFQUAT-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.68
Rot. Bonds5

About [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate

[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate (PubChem CID 122492472) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
PubChem CID122492472
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCOC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O5/c1-13-3-7-17(8-4-13)23-18(20)21-12-11-15-5-9-16(10-6-15)22-14(2)19/h3-10H,11-12H2,1-2H3
InChIKeyWZDBCMROPFQUAT-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) acetate;zinc
CID 159589232
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
(4-methylphenyl) 2-sulfanylethyl carbonate
CID 166767633
[4-[amino-[2-(4-methylphenyl)ethyl]amino]phenyl] acetate
CID 160649953
2-(4-methoxyphenyl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807591
4-hydroxybutyl (4-methylphenyl) carbonate
CID 126720991
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
ethyl [4-(2-hydroxyethyl)phenyl] carbonate
CID 121224839
butyl (4-decylphenyl) carbonate
CID 118690266
bis(4-methylphenyl) carbonate;ethane
CID 145416039

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate?
The IUPAC name of [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate (CID 122492472) is [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate is CC(=O)Oc1ccc(CCOC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate?
The InChIKey is WZDBCMROPFQUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-13-3-7-17(8-4-13)23-18(20)21-12-11-15-5-9-16(10-6-15)22-14(2)19/h3-10H,11-12H2,1-2H3.
What are the key properties of [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate?
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate has a molecular weight of 314.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate is sourced from PubChem (CID 122492472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).