1-(4-methylphenoxy)ethyl 4-methylbenzoate

C17H18O3 — CID 159036002

IUPAC1-(4-methylphenoxy)ethyl 4-methylbenzoate
SMILESCc1ccc(OC(C)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O3/c1-12-4-8-15(9-5-12)17(18)20-14(3)19-16-10-6-13(2)7-11-16/h4-11,14H,1-3H3
InChIKeyNXRGTCDJAGCWOF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-methylphenoxy)ethyl 4-methylbenzoate

1-(4-methylphenoxy)ethyl 4-methylbenzoate (PubChem CID 159036002) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(4-methylphenoxy)ethyl 4-methylbenzoate.

Molecular Properties

Compound Name1-(4-methylphenoxy)ethyl 4-methylbenzoate
PubChem CID159036002
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1-(4-methylphenoxy)ethyl 4-methylbenzoate
SMILESCc1ccc(OC(C)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O3/c1-12-4-8-15(9-5-12)17(18)20-14(3)19-16-10-6-13(2)7-11-16/h4-11,14H,1-3H3
InChIKeyNXRGTCDJAGCWOF-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)ethyl 4-methylbenzoate?
The IUPAC name of 1-(4-methylphenoxy)ethyl 4-methylbenzoate (CID 159036002) is 1-(4-methylphenoxy)ethyl 4-methylbenzoate.
What is the SMILES notation for 1-(4-methylphenoxy)ethyl 4-methylbenzoate?
The canonical SMILES for 1-(4-methylphenoxy)ethyl 4-methylbenzoate is Cc1ccc(OC(C)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenoxy)ethyl 4-methylbenzoate?
The InChIKey is NXRGTCDJAGCWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-4-8-15(9-5-12)17(18)20-14(3)19-16-10-6-13(2)7-11-16/h4-11,14H,1-3H3.
What are the key properties of 1-(4-methylphenoxy)ethyl 4-methylbenzoate?
1-(4-methylphenoxy)ethyl 4-methylbenzoate has a molecular weight of 270.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)ethyl 4-methylbenzoate is sourced from PubChem (CID 159036002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).