4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H17F3N2O3 — CID 2973413

IUPAC4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N2O3/c1-28-17-9-8-11(10-16(17)25(26)27)18-13-5-2-4-12(13)14-6-3-7-15(19(14)24-18)20(21,22)23/h2-4,6-10,12-13,18,24H,5H2,1H3
InChIKeyCBOIWRUQWHIBNW-UHFFFAOYSA-N
MW390.36 g/mol
LogP5.45
Rot. Bonds3

About 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2973413) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2973413
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N2O3/c1-28-17-9-8-11(10-16(17)25(26)27)18-13-5-2-4-12(13)14-6-3-7-15(19(14)24-18)20(21,22)23/h2-4,6-10,12-13,18,24H,5H2,1H3
InChIKeyCBOIWRUQWHIBNW-UHFFFAOYSA-N
XLogP5.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.45
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2973413) is 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is CBOIWRUQWHIBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-28-17-9-8-11(10-16(17)25(26)27)18-13-5-2-4-12(13)14-6-3-7-15(19(14)24-18)20(21,22)23/h2-4,6-10,12-13,18,24H,5H2,1H3.
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 390.36 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2973413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).