ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate

C36H42ClFN2O4S — CID 135251085

About ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate

ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate (PubChem CID 135251085) has the molecular formula C36H42ClFN2O4S and a molecular weight of 653.26 g/mol. Its IUPAC name is ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate
• PubChem CID: 135251085
• Molecular Formula: C36H42ClFN2O4S
• Molecular Weight: 653.26 g/mol
• Exact Mass: 652.25
• IUPAC Name: ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CCC[C@@H]2Cc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3cccc(C)c3)C2)CC1
• InChI: InChI=1S/C36H42ClFN2O4S/c1-4-44-36(41)29-15-18-39(19-16-29)17-7-9-28-22-30-14-13-27(21-26(3)35-32(37)11-6-12-33(35)38)23-34(30)40(24-28)45(42,43)31-10-5-8-25(2)20-31/h5-6,8,10-14,20-21,23,28-29H,4,7,9,15-19,22,24H2,1-3H3/b26-21+/t28-/m1/s1
• InChIKey: XPAXPHSKVLMYNR-OBYJLYFESA-N
• XLogP: 7.77
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.26
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate (CID 135251085) is ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC[C@@H]2Cc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3cccc(C)c3)C2)CC1.

What is the InChIKey of ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate?

The InChIKey is XPAXPHSKVLMYNR-OBYJLYFESA-N. The full InChI is InChI=1S/C36H42ClFN2O4S/c1-4-44-36(41)29-15-18-39(19-16-29)17-7-9-28-22-30-14-13-27(21-26(3)35-32(37)11-6-12-33(35)38)23-34(30)40(24-28)45(42,43)31-10-5-8-25(2)20-31/h5-6,8,10-14,20-21,23,28-29H,4,7,9,15-19,22,24H2,1-3H3/b26-21+/t28-/m1/s1.

What are the key properties of ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate?

ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate has a molecular weight of 653.26 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 135251085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).