7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19Cl2NO — CID 17242172

IUPAC7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc(C2Nc3cc(Cl)cc(Cl)c3C3C=CCC32)cc1
InChIInChI=1S/C20H19Cl2NO/c1-2-24-14-8-6-12(7-9-14)20-16-5-3-4-15(16)19-17(22)10-13(21)11-18(19)23-20/h3-4,6-11,15-16,20,23H,2,5H2,1H3
InChIKeyPEQCBAFCHICYGH-UHFFFAOYSA-N
MW360.28 g/mol
LogP6.22
Rot. Bonds3

About 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242172) has the molecular formula C20H19Cl2NO and a molecular weight of 360.28 g/mol. Its IUPAC name is 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17242172
Molecular FormulaC20H19Cl2NO
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc(C2Nc3cc(Cl)cc(Cl)c3C3C=CCC32)cc1
InChIInChI=1S/C20H19Cl2NO/c1-2-24-14-8-6-12(7-9-14)20-16-5-3-4-15(16)19-17(22)10-13(21)11-18(19)23-20/h3-4,6-11,15-16,20,23H,2,5H2,1H3
InChIKeyPEQCBAFCHICYGH-UHFFFAOYSA-N
XLogP6.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239978
(3aS,4R,9bS)-7,9-dichloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26090571
6,8-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242151
(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146008
7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244208
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2948281
(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1313313
7,9-dichloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242015
(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678056
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
CID 17236728

Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242172) is 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1ccc(C2Nc3cc(Cl)cc(Cl)c3C3C=CCC32)cc1.
What is the InChIKey of 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is PEQCBAFCHICYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO/c1-2-24-14-8-6-12(7-9-14)20-16-5-3-4-15(16)19-17(22)10-13(21)11-18(19)23-20/h3-4,6-11,15-16,20,23H,2,5H2,1H3.
What are the key properties of 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 360.28 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).