ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C21H21NO3 — CID 10131798

IUPACethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)C1Nc2ccc(Oc3ccccc3)cc2C2C=CCC12
InChIInChI=1S/C21H21NO3/c1-2-24-21(23)20-17-10-6-9-16(17)18-13-15(11-12-19(18)22-20)25-14-7-4-3-5-8-14/h3-9,11-13,16-17,20,22H,2,10H2,1H3
InChIKeyGHILSGYKGHHRCV-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.50
Rot. Bonds4

About ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 10131798) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID10131798
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)C1Nc2ccc(Oc3ccccc3)cc2C2C=CCC12
InChIInChI=1S/C21H21NO3/c1-2-24-21(23)20-17-10-6-9-16(17)18-13-15(11-12-19(18)22-20)25-14-7-4-3-5-8-14/h3-9,11-13,16-17,20,22H,2,10H2,1H3
InChIKeyGHILSGYKGHHRCV-UHFFFAOYSA-N
XLogP4.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 10131798) is ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)C1Nc2ccc(Oc3ccccc3)cc2C2C=CCC12.
What is the InChIKey of ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is GHILSGYKGHHRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-24-21(23)20-17-10-6-9-16(17)18-13-15(11-12-19(18)22-20)25-14-7-4-3-5-8-14/h3-9,11-13,16-17,20,22H,2,10H2,1H3.
What are the key properties of ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 10131798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).