[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate

C22H22O3 — CID 152526129

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C3CC4C=CC3C4)cc2)cc1
InChIInChI=1S/C22H22O3/c1-2-24-19-9-7-17(8-10-19)22(23)25-20-11-5-16(6-12-20)21-14-15-3-4-18(21)13-15/h3-12,15,18,21H,2,13-14H2,1H3
InChIKeyYIOCTBJNCYVWGF-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.98
Rot. Bonds5

About [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate

[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate (PubChem CID 152526129) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate
PubChem CID152526129
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C3CC4C=CC3C4)cc2)cc1
InChIInChI=1S/C22H22O3/c1-2-24-19-9-7-17(8-10-19)22(23)25-20-11-5-16(6-12-20)21-14-15-3-4-18(21)13-15/h3-12,15,18,21H,2,13-14H2,1H3
InChIKeyYIOCTBJNCYVWGF-UHFFFAOYSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 170254641
[4-[(E)-hydroxyiminomethyl]phenyl] 4-ethoxybenzoate
CID 177398517
trans-(1R,2R)-2-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
CID 39058010
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate (CID 152526129) is [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C3CC4C=CC3C4)cc2)cc1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate?
The InChIKey is YIOCTBJNCYVWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-2-24-19-9-7-17(8-10-19)22(23)25-20-11-5-16(6-12-20)21-14-15-3-4-18(21)13-15/h3-12,15,18,21H,2,13-14H2,1H3.
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate?
[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate has a molecular weight of 334.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 152526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).