4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H21Cl2NO — CID 17243079

IUPAC4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC=C(C)COc1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2
InChIInChI=1S/C22H21Cl2NO/c1-13(2)12-26-14-9-10-20-17(11-14)15-5-3-6-16(15)22(25-20)21-18(23)7-4-8-19(21)24/h3-5,7-11,15-16,22,25H,1,6,12H2,2H3
InChIKeyQWGLQHSAJJCTNH-UHFFFAOYSA-N
MW386.32 g/mol
LogP6.77
Rot. Bonds4

About 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243079) has the molecular formula C22H21Cl2NO and a molecular weight of 386.32 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17243079
Molecular FormulaC22H21Cl2NO
Molecular Weight386.32 g/mol
Exact Mass385.10
IUPAC Name4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC=C(C)COc1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2
InChIInChI=1S/C22H21Cl2NO/c1-13(2)12-26-14-9-10-20-17(11-14)15-5-3-6-16(15)22(25-20)21-18(23)7-4-8-19(21)24/h3-5,7-11,15-16,22,25H,1,6,12H2,2H3
InChIKeyQWGLQHSAJJCTNH-UHFFFAOYSA-N
XLogP6.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243079) is 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is C=C(C)COc1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2.
What is the InChIKey of 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QWGLQHSAJJCTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO/c1-13(2)12-26-14-9-10-20-17(11-14)15-5-3-6-16(15)22(25-20)21-18(23)7-4-8-19(21)24/h3-5,7-11,15-16,22,25H,1,6,12H2,2H3.
What are the key properties of 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 386.32 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).