2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H21NO3 — CID 167796932

IUPAC2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCCOc2ccnc3ccccc23)CC2C=CC1C2
InChIInChI=1S/C20H21NO3/c1-20(13-14-6-7-15(20)12-14)19(22)24-11-10-23-18-8-9-21-17-5-3-2-4-16(17)18/h2-9,14-15H,10-13H2,1H3
InChIKeyKVZSTMUENRTRQT-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.76
Rot. Bonds5

About 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 167796932) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID167796932
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCCOc2ccnc3ccccc23)CC2C=CC1C2
InChIInChI=1S/C20H21NO3/c1-20(13-14-6-7-15(20)12-14)19(22)24-11-10-23-18-8-9-21-17-5-3-2-4-16(17)18/h2-9,14-15H,10-13H2,1H3
InChIKeyKVZSTMUENRTRQT-UHFFFAOYSA-N
XLogP3.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 167796932) is 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OCCOc2ccnc3ccccc23)CC2C=CC1C2.
What is the InChIKey of 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KVZSTMUENRTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(13-14-6-7-15(20)12-14)19(22)24-11-10-23-18-8-9-21-17-5-3-2-4-16(17)18/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-4-yloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 167796932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).