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

C19H15Cl2NO2 — CID 2771380

IUPAC4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C19H15Cl2NO2/c20-11-5-6-14(16(21)9-11)18-13-3-1-2-12(13)15-8-10(19(23)24)4-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H,23,24)
InChIKeyDLSUYVWZOWUVHV-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.52
Rot. Bonds2

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

4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 2771380) has the molecular formula C19H15Cl2NO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID2771380
Molecular FormulaC19H15Cl2NO2
Molecular Weight360.24 g/mol
Exact Mass359.05
IUPAC Name4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C19H15Cl2NO2/c20-11-5-6-14(16(21)9-11)18-13-3-1-2-12(13)15-8-10(19(23)24)4-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H,23,24)
InChIKeyDLSUYVWZOWUVHV-UHFFFAOYSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.52
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 2771380) is 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is DLSUYVWZOWUVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2/c20-11-5-6-14(16(21)9-11)18-13-3-1-2-12(13)15-8-10(19(23)24)4-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H,23,24).
What are the key properties of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 360.24 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 2771380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).