methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate

C28H26ClNO3 — CID 143735269

About methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate

methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate (PubChem CID 143735269) has the molecular formula C28H26ClNO3 and a molecular weight of 459.97 g/mol. Its IUPAC name is methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate
• PubChem CID: 143735269
• Molecular Formula: C28H26ClNO3
• Molecular Weight: 459.97 g/mol
• Exact Mass: 459.16
• IUPAC Name: methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate
• SMILES: C=C/C(CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)=C(\C=C)C(=O)OC
• InChI: InChI=1S/C28H26ClNO3/c1-4-20(25(5-2)28(32)33-3)12-16-27(31)22-8-6-7-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h4-11,13-15,17-18,27,31H,1-2,12,16H2,3H3/b14-9+,25-20-/t27-/m0/s1
• InChIKey: UWDLKVQPVSCCHJ-XXYMDKPFSA-N
• XLogP: 6.71
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.97
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate?

The IUPAC name of methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate (CID 143735269) is methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate.

What is the SMILES notation for methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate?

The canonical SMILES for methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate is C=C/C(CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)=C(\C=C)C(=O)OC.

What is the InChIKey of methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate?

The InChIKey is UWDLKVQPVSCCHJ-XXYMDKPFSA-N. The full InChI is InChI=1S/C28H26ClNO3/c1-4-20(25(5-2)28(32)33-3)12-16-27(31)22-8-6-7-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h4-11,13-15,17-18,27,31H,1-2,12,16H2,3H3/b14-9+,25-20-/t27-/m0/s1.

What are the key properties of methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate?

methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate has a molecular weight of 459.97 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate is sourced from PubChem (CID 143735269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).