ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate

C31H29ClN2O5 — CID 90910250

About ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate

ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate (PubChem CID 90910250) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
• PubChem CID: 90910250
• Molecular Formula: C31H29ClN2O5
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.18
• IUPAC Name: ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
• SMILES: CCOC(=O)c1cc(C(=O)N[C@H](COC)Cc2ccc(O)cc2)nc2ccc(C=Cc3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C31H29ClN2O5/c1-3-39-31(37)27-18-29(30(36)33-24(19-38-2)16-21-8-13-25(35)14-9-21)34-28-15-10-22(17-26(27)28)5-4-20-6-11-23(32)12-7-20/h4-15,17-18,24,35H,3,16,19H2,1-2H3,(H,33,36)/t24-/m0/s1
• InChIKey: KKWXXOSHBJIHTC-DEOSSOPVSA-N
• XLogP: 5.93
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate?

The IUPAC name of ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate (CID 90910250) is ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate.

What is the SMILES notation for ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate?

The canonical SMILES for ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate is CCOC(=O)c1cc(C(=O)N[C@H](COC)Cc2ccc(O)cc2)nc2ccc(C=Cc3ccc(Cl)cc3)cc12.

What is the InChIKey of ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate?

The InChIKey is KKWXXOSHBJIHTC-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-3-39-31(37)27-18-29(30(36)33-24(19-38-2)16-21-8-13-25(35)14-9-21)34-28-15-10-22(17-26(27)28)5-4-20-6-11-23(32)12-7-20/h4-15,17-18,24,35H,3,16,19H2,1-2H3,(H,33,36)/t24-/m0/s1.

What are the key properties of ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate?

ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate is sourced from PubChem (CID 90910250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).