(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate

C26H34O4 — CID 3471491

IUPAC(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
SMILESCCOc1ccc(OCc2cccc(C(=O)OC3CCC(C(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C26H34O4/c1-5-28-22-13-15-23(16-14-22)29-18-19-7-6-8-20(17-19)25(27)30-24-11-9-21(10-12-24)26(2,3)4/h6-8,13-17,21,24H,5,9-12,18H2,1-4H3
InChIKeyQKYIVHMSKDFRSJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.43
Rot. Bonds7

About (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate

(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate (PubChem CID 3471491) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
PubChem CID3471491
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
SMILESCCOc1ccc(OCc2cccc(C(=O)OC3CCC(C(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C26H34O4/c1-5-28-22-13-15-23(16-14-22)29-18-19-7-6-8-20(17-19)25(27)30-24-11-9-21(10-12-24)26(2,3)4/h6-8,13-17,21,24H,5,9-12,18H2,1-4H3
InChIKeyQKYIVHMSKDFRSJ-UHFFFAOYSA-N
XLogP6.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
3-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 840785
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1012341
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 55328831
(4-tert-butylcyclohexyl)-(3-propylphenyl)methanone
CID 116543285
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179735

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate (CID 3471491) is (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate is CCOc1ccc(OCc2cccc(C(=O)OC3CCC(C(C)(C)C)CC3)c2)cc1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate?
The InChIKey is QKYIVHMSKDFRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-5-28-22-13-15-23(16-14-22)29-18-19-7-6-8-20(17-19)25(27)30-24-11-9-21(10-12-24)26(2,3)4/h6-8,13-17,21,24H,5,9-12,18H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate?
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate has a molecular weight of 410.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate is sourced from PubChem (CID 3471491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).