ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate

C22H24O3 — CID 146325411

IUPACethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C22H24O3/c1-2-24-22(23)17-7-11-20(12-8-17)25-19-9-5-16(6-10-19)21-14-15-3-4-18(21)13-15/h5-12,15,18,21H,2-4,13-14H2,1H3
InChIKeyJSAAIDPHAYIJGB-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.56
Rot. Bonds5

About ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate

ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate (PubChem CID 146325411) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate
PubChem CID146325411
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Nameethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C22H24O3/c1-2-24-22(23)17-7-11-20(12-8-17)25-19-9-5-16(6-10-19)21-14-15-3-4-18(21)13-15/h5-12,15,18,21H,2-4,13-14H2,1H3
InChIKeyJSAAIDPHAYIJGB-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate with MolForge

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Related Compounds

4-[4-(2-bicyclo[2.2.2]octanyl)phenoxy]-N-hydroxybenzamide
CID 146325651
(1R,2R,4S)-2-(4-methoxyphenyl)bicyclo[2.2.1]heptane
CID 101158229
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
ethyl 4-(2-ethenylcyclopropyl)benzoate
CID 70555659
ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate
CID 59414805
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 82796182
6-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]-5-fluoro-N-methylpyridine-3-carboxamide
CID 146325617
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4-(4-aminocyclohexyl)oxybenzoate
CID 16756169
ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-propylpyrimidine-5-carboxylate
CID 102972668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate?
The IUPAC name of ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate (CID 146325411) is ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate?
The canonical SMILES for ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(C3CC4CCC3C4)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate?
The InChIKey is JSAAIDPHAYIJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-2-24-22(23)17-7-11-20(12-8-17)25-19-9-5-16(6-10-19)21-14-15-3-4-18(21)13-15/h5-12,15,18,21H,2-4,13-14H2,1H3.
What are the key properties of ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate?
ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate has a molecular weight of 336.43 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-bicyclo[2.2.1]heptanyl)phenoxy]benzoate is sourced from PubChem (CID 146325411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).