(2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

C20H19ClFNO2 — CID 144958312

About (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

(2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 144958312) has the molecular formula C20H19ClFNO2 and a molecular weight of 359.83 g/mol. Its IUPAC name is (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• PubChem CID: 144958312
• Molecular Formula: C20H19ClFNO2
• Molecular Weight: 359.83 g/mol
• Exact Mass: 359.11
• IUPAC Name: (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• SMILES: C/C(=C\c1ccc2c(c1)C[C@@H](C(=O)O)[C@@H](C)N2)c1c(F)cccc1Cl
• InChI: InChI=1S/C20H19ClFNO2/c1-11(19-16(21)4-3-5-17(19)22)8-13-6-7-18-14(9-13)10-15(20(24)25)12(2)23-18/h3-9,12,15,23H,10H2,1-2H3,(H,24,25)/b11-8+/t12-,15-/m1/s1
• InChIKey: NVSZYDAVDJYAAR-ZZUQXNNYSA-N
• XLogP: 5.10
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.83
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?

The IUPAC name of (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 144958312) is (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

What is the SMILES notation for (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?

The canonical SMILES for (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is C/C(=C\c1ccc2c(c1)C[C@@H](C(=O)O)[C@@H](C)N2)c1c(F)cccc1Cl.

What is the InChIKey of (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?

The InChIKey is NVSZYDAVDJYAAR-ZZUQXNNYSA-N. The full InChI is InChI=1S/C20H19ClFNO2/c1-11(19-16(21)4-3-5-17(19)22)8-13-6-7-18-14(9-13)10-15(20(24)25)12(2)23-18/h3-9,12,15,23H,10H2,1-2H3,(H,24,25)/b11-8+/t12-,15-/m1/s1.

What are the key properties of (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?

(2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 359.83 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 144958312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).