(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C29H26ClF4NO3S — CID 144958604

About (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 144958604) has the molecular formula C29H26ClF4NO3S and a molecular weight of 580.04 g/mol. Its IUPAC name is (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
• PubChem CID: 144958604
• Molecular Formula: C29H26ClF4NO3S
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.13
• IUPAC Name: (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
• SMILES: C=C(OC)[C@@H]1Cc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C29H26ClF4NO3S/c1-17(28-25(30)9-6-10-26(28)31)13-20-11-12-21-15-24(19(3)38-4)18(2)35(27(21)14-20)39(36,37)23-8-5-7-22(16-23)29(32,33)34/h5-14,16,18,24H,3,15H2,1-2,4H3/b17-13+/t18-,24-/m1/s1
• InChIKey: DLSAICFLJBPVRA-RGCVBCPRSA-N
• XLogP: 7.97
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The IUPAC name of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 144958604) is (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

What is the SMILES notation for (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The canonical SMILES for (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is C=C(OC)[C@@H]1Cc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

The InChIKey is DLSAICFLJBPVRA-RGCVBCPRSA-N. The full InChI is InChI=1S/C29H26ClF4NO3S/c1-17(28-25(30)9-6-10-26(28)31)13-20-11-12-21-15-24(19(3)38-4)18(2)35(27(21)14-20)39(36,37)23-8-5-7-22(16-23)29(32,33)34/h5-14,16,18,24H,3,15H2,1-2,4H3/b17-13+/t18-,24-/m1/s1.

What are the key properties of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?

(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 580.04 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(1-methoxyethenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 144958604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).